1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole

C81H74N4+2 — CID 76584478

About 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole

1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole (PubChem CID 76584478) has the molecular formula C81H74N4+2 and a molecular weight of 1103.51 g/mol. Its IUPAC name is 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole
• PubChem CID: 76584478
• Molecular Formula: C81H74N4+2
• Molecular Weight: 1103.51 g/mol
• Exact Mass: 1102.59
• IUPAC Name: 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole
• SMILES: CC=CC1(Cc2ccccc2)C(=CC=CC2=[N+](C[N+]3=C(C=CC=C4N(C)c5ccc6ccccc6c5C4(C=CC)Cc4ccccc4)C(C)(C)c4c3ccc3ccccc43)c3ccc4ccccc4c3C2(C)C)N(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C81H74N4/c1-9-51-80(53-56-27-13-11-14-28-56)72(82(7)66-47-43-60-33-19-23-37-64(60)76(66)80)41-25-39-70-78(3,4)74-62-35-21-17-31-58(62)45-49-68(74)84(70)55-85-69-50-46-59-32-18-22-36-63(59)75(69)79(5,6)71(85)40-26-42-73-81(52-10-2,54-57-29-15-12-16-30-57)77-65-38-24-20-34-61(65)44-48-67(77)83(73)8/h9-52H,53-55H2,1-8H3/q+2
• InChIKey: BCUNOAFLFAUAPT-UHFFFAOYSA-N
• XLogP: 19.00
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.51
LogP ≤ 5	19.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole?

The IUPAC name of 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole (CID 76584478) is 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole.

What is the SMILES notation for 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole?

The canonical SMILES for 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole is CC=CC1(Cc2ccccc2)C(=CC=CC2=[N+](C[N+]3=C(C=CC=C4N(C)c5ccc6ccccc6c5C4(C=CC)Cc4ccccc4)C(C)(C)c4c3ccc3ccccc43)c3ccc4ccccc4c3C2(C)C)N(C)c2ccc3ccccc3c21.

What is the InChIKey of 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole?

The InChIKey is BCUNOAFLFAUAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H74N4/c1-9-51-80(53-56-27-13-11-14-28-56)72(82(7)66-47-43-60-33-19-23-37-64(60)76(66)80)41-25-39-70-78(3,4)74-62-35-21-17-31-58(62)45-49-68(74)84(70)55-85-69-50-46-59-32-18-22-36-63(59)75(69)79(5,6)71(85)40-26-42-73-81(52-10-2,54-57-29-15-12-16-30-57)77-65-38-24-20-34-61(65)44-48-67(77)83(73)8/h9-52H,53-55H2,1-8H3/q+2.

What are the key properties of 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole?

1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole has a molecular weight of 1103.51 g/mol, XLogP of 19.00, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[3-[3-[[2-[3-(1-benzyl-3-methyl-1-prop-1-enylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]methyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-3-methyl-1-prop-1-enylbenzo[e]indole is sourced from PubChem (CID 76584478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).