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84591-87-7
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Basic Information
CAS No.: 84591-87-7
Name: 2-(7-(3,3-DIMETHYL-1-PHENYL-1H-2(3H)-INDOLIDENE)-1,3,5-HEPTATRIENYL)-3,3-DIMETHYL-1-PHENYL-3H-INDOLIUM PERCHLORATE
Molecular Structure:
Molecular Structure of 84591-87-7 (2-(7-(3,3-DIMETHYL-1-PHENYL-1H-2(3H)-INDOLIDENE)-1,3,5-HEPTATRIENYL)-3,3-DIMETHYL-1-PHENYL-3H-INDOLIUM PERCHLORATE)
Formula: C39H37ClN2O4
Molecular Weight: 633.18
Synonyms: 2-[(1E,3E,5E)-7-(3,3-dimethyl-1-phenyl-1,3-dihydro-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3,3-dimethyl-1-phenyl-3H-indolium perchlorate;
PSA: 80.52000
LogP: 10.31460
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  • 2-[7-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-phenylindole,perchlorate

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    84591-87-7

    2-[7-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-phenylindole,perchlorate

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Specification

The 2-(7-(3,3-Dimethyl-1-phenyl-1H-2(3H)-indolidene)-1,3,5-heptatrienyl)-3,3-dimethyl-1-phenyl-3H-indolium perchlorate, with the CAS registry number 84591-87-7, is also known as 3H-Indolium, 2-[7-(1,3-dihydro-3,3-dimethyl-1-phenyl-2H-indol-2-ylidene)-1,3,5-heptatrienyl]-3,3-dimethyl-1-phenyl-, perchlorate (9CI). This chemical's molecular formula is C39H37ClN2O4 and formula weight is 633.18. What's more, its systematic name is called 2-[(1E,3E,5E,7E)-7-(3,3-Dimethyl-1-phenyl-indolin-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-1-phenyl-indol-1-ium perchlorate.

Physical properties about this chemical are: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 6; (4)Polar Surface Area: 80.52 Å2.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1(c2ccccc2[N+](=C1C=CC=CC=CC=C3C(c4ccccc4N3c5ccccc5)(C)C)c6ccccc6)C.[O-]Cl(=O)(=O)=O
(2)InChI: InChI=1/C39H37N2.ClHO4/c1-38(2)32-24-16-18-26-34(32)40(30-20-10-8-11-21-30)36(38)28-14-6-5-7-15-29-37-39(3,4)33-25-17-19-27-35(33)41(37)31-22-12-9-13-23-31;2-1(3,4)5/h5-29H,1-4H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: JTNNLAZUXNPVJC-REWHXWOFAO