3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate

C80H90Cl2CuN4O8S4-4 — CID 157327615

IUPAC3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate
SMILESCCCCN1C(=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(C)cc3C1(C)C)N2C.[Cu].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C39H45N2.C27H33N2.2C7H8S2.2ClHO4.Cu/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;1-18-12-14-22-20(16-18)26(3,4)24(28(22)7)10-9-11-25-27(5,6)21-17-19(2)13-15-23(21)29(25)8;2*1-5-2-3-6(8)7(9)4-5;2*2-1(3,4)5;/h11-25H,7-10,26-27H2,1-6H3;9-17H,1-8H3;2*2-4,8-9H,1H3;2*(H,2,3,4,5);/q2*+1;;;;;/p-6
InChIKeyPRBJKKTUXBVRKT-UHFFFAOYSA-H
MW1498.34 g/mol
LogP10.48
Rot. Bonds10

About 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate

3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate (PubChem CID 157327615) has the molecular formula C80H90Cl2CuN4O8S4-4 and a molecular weight of 1498.34 g/mol. Its IUPAC name is 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate.

Molecular Properties

Compound Name3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate
PubChem CID157327615
Molecular FormulaC80H90Cl2CuN4O8S4-4
Molecular Weight1498.34 g/mol
Exact Mass1495.43
IUPAC Name3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate
SMILESCCCCN1C(=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(C)cc3C1(C)C)N2C.[Cu].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C39H45N2.C27H33N2.2C7H8S2.2ClHO4.Cu/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;1-18-12-14-22-20(16-18)26(3,4)24(28(22)7)10-9-11-25-27(5,6)21-17-19(2)13-15-23(21)29(25)8;2*1-5-2-3-6(8)7(9)4-5;2*2-1(3,4)5;/h11-25H,7-10,26-27H2,1-6H3;9-17H,1-8H3;2*2-4,8-9H,1H3;2*(H,2,3,4,5);/q2*+1;;;;;/p-6
InChIKeyPRBJKKTUXBVRKT-UHFFFAOYSA-H
XLogP10.48
TPSA196.98 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001498.34
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate with MolForge

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Related Compounds

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CID 59898916
(2Z)-3-butyl-2-[(2E,4E)-5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole;1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(2E,4E)-5-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole;(2Z)-1-dodecyl-2-[(E)-3-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole;chloride;triperchlorate
CID 158972867
(2Z)-3-butyl-1,1-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 20627246
3-butyl-1,1-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole;1,5-dimethylnaphthalene
CID 91016408
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650
2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
CID 20659161
(2E)-1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole
CID 95240419
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CID 177475428
N-[2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanylperoxy-N-ethylethanamine
CID 72591187
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(2E)-1,1,3,8-tetramethyl-2-[(E)-3-(1,1,3,8-tetramethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 59867161

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate?
The IUPAC name of 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate (CID 157327615) is 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate.
What is the SMILES notation for 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate?
The canonical SMILES for 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate is CCCCN1C(=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.Cc1ccc([S-])c([S-])c1.Cc1ccc([S-])c([S-])c1.Cc1ccc2c(c1)C(C)(C)C(=CC=CC1=[N+](C)c3ccc(C)cc3C1(C)C)N2C.[Cu].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate?
The InChIKey is PRBJKKTUXBVRKT-UHFFFAOYSA-H. The full InChI is InChI=1S/C39H45N2.C27H33N2.2C7H8S2.2ClHO4.Cu/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;1-18-12-14-22-20(16-18)26(3,4)24(28(22)7)10-9-11-25-27(5,6)21-17-19(2)13-15-23(21)29(25)8;2*1-5-2-3-6(8)7(9)4-5;2*2-1(3,4)5;/h11-25H,7-10,26-27H2,1-6H3;9-17H,1-8H3;2*2-4,8-9H,1H3;2*(H,2,3,4,5);/q2*+1;;;;;/p-6.
What are the key properties of 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate?
3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate has a molecular weight of 1498.34 g/mol, XLogP of 10.48, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole;copper;bis(4-methylbenzene-1,2-dithiolate);1,3,3,5-tetramethyl-2-[3-(1,3,3,5-tetramethylindol-1-ium-2-yl)prop-2-enylidene]indole;diperchlorate is sourced from PubChem (CID 157327615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).