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121482-73-3

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Basic Information
CAS No.: 121482-73-3
Name: 4,5:4',5'-DIBENZO-1,1'-DIBUTYL-3,3,3',3'-TETRAMETHYLINDADICARBOCYANINE PERCHLORATE
Molecular Structure:
Molecular Structure of 121482-73-3 (4,5:4',5'-DIBENZO-1,1'-DIBUTYL-3,3,3',3'-TETRAMETHYLINDADICARBOCYANINE PERCHLORATE)
Formula: C41H47N2.ClO4
Molecular Weight: 667.28
Synonyms: 1H-Benz[e]indolium,3-butyl-2-[5-(3-butyl- 1,3-dihydro-1,1-dimethyl-2H-benz[e]indol- 2-ylidene)-1,3-pentadienyl]-1,1-dimethyl-,perchlorate;NK 3219;NC 22;3-butyl-2-[(1E,3E)-5-(3-butyl-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)-1,3-pentadienyl]-1,1-dimethyl-1H-benzo[e]indolium perchlorate;
PSA: 80.52000
LogP: 11.00160
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Specification

The 4,5:4',5'-Dibenzo-1,1'-dibutyl-3,3,3',3'-tetramethylindadicarbocyanine perchlorate, with CAS registry number 121482-73-3, has the systematic name of 3-butyl-2-[(1E,3E,5Z)-5-(3-butyl-1,1-dimethyl-benzo[e]indol-2-ylidene)penta-1,3-dienyl]-1,1-dimethyl-benzo[e]indol-3-ium perchlorate. And the chemical formula of this chemical is C41H47N2.ClO4.

Physical properties of 4,5:4',5'-Dibenzo-1,1'-dibutyl-3,3,3',3'-tetramethylindadicarbocyanine perchlorate: (1)#H bond acceptors: 6; (2)#H bond donors: 1; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 80.52 Å2. 

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]Cl(=O)(=O)=O.CCCC[N+]=6c2ccc1ccccc1c2C(C)(C)C=6/C=C/C=C/C=C5\N(CCCC)c4ccc3ccccc3c4C5(C)C
(2)InChI: InChI=1/C41H47N2.ClHO4/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;2-1(3,4)5/h11-27H,7-10,28-29H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
(3)InChIKey: SKOOGHDIKOAMMA-REWHXWOFAH
(4)Std. InChI: InChI=1S/C41H47N2.ClHO4/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2;2-1(3,4)5/h11-27H,7-10,28-29H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
(5)Std. InChIKey: SKOOGHDIKOAMMA-UHFFFAOYSA-M