3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole

C92H82N4+2 — CID 76584483

About 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole

3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole (PubChem CID 76584483) has the molecular formula C92H82N4+2 and a molecular weight of 1243.70 g/mol. Its IUPAC name is 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole.

Molecular Properties

• Compound Name: 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole
• PubChem CID: 76584483
• Molecular Formula: C92H82N4+2
• Molecular Weight: 1243.70 g/mol
• Exact Mass: 1242.65
• IUPAC Name: 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole
• SMILES: CN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6c(ccc7ccccc67)C5(Cc5ccccc5)Cc5ccccc5)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C92H82N4/c1-89(2)82(45-27-47-84-91(59-65-29-11-7-12-30-65,60-66-31-13-8-14-32-66)77-43-25-26-44-79(77)93(84)5)95(80-57-54-71-37-19-22-40-74(71)86(80)89)63-69-49-51-70(52-50-69)64-96-81-58-55-72-38-20-23-41-75(72)87(81)90(3,4)83(96)46-28-48-85-92(61-67-33-15-9-16-34-67,62-68-35-17-10-18-36-68)78-56-53-73-39-21-24-42-76(73)88(78)94(85)6/h7-58H,59-64H2,1-6H3/q+2
• InChIKey: JSHCMOKPHDCDQZ-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1243.70
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole?

The IUPAC name of 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole (CID 76584483) is 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole.

What is the SMILES notation for 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole?

The canonical SMILES for 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole is CN1C(=CC=CC2=[N+](Cc3ccc(C[N+]4=C(C=CC=C5N(C)c6c(ccc7ccccc67)C5(Cc5ccccc5)Cc5ccccc5)C(C)(C)c5c4ccc4ccccc54)cc3)c3ccc4ccccc4c3C2(C)C)C(Cc2ccccc2)(Cc2ccccc2)c2ccccc21.

What is the InChIKey of 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole?

The InChIKey is JSHCMOKPHDCDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H82N4/c1-89(2)82(45-27-47-84-91(59-65-29-11-7-12-30-65,60-66-31-13-8-14-32-66)77-43-25-26-44-79(77)93(84)5)95(80-57-54-71-37-19-22-40-74(71)86(80)89)63-69-49-51-70(52-50-69)64-96-81-58-55-72-38-20-23-41-75(72)87(81)90(3,4)83(96)46-28-48-85-92(61-67-33-15-9-16-34-67,62-68-35-17-10-18-36-68)78-56-53-73-39-21-24-42-76(73)88(78)94(85)6/h7-58H,59-64H2,1-6H3/q+2.

What are the key properties of 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole?

3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole has a molecular weight of 1243.70 g/mol, XLogP of 20.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dibenzyl-2-[3-[3-[[4-[[2-[3-(3,3-dibenzyl-1-methylindol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]phenyl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1-methylbenzo[g]indole is sourced from PubChem (CID 76584483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).