(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole

C93H86N4+2 — CID 89424785

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

(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole (PubChem CID 89424785) has the molecular formula C93H86N4+2 and a molecular weight of 1259.74 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
• PubChem CID: 89424785
• Molecular Formula: C93H86N4+2
• Molecular Weight: 1259.74 g/mol
• Exact Mass: 1258.68
• IUPAC Name: (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole
• SMILES: CC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccc(Cc3ccc(CC4(C)C(/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)Cc5ccccc5)=[N+](CC)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C93H86N4/c1-9-96-80-57-53-72-33-19-23-37-76(72)88(80)92(5,84(96)41-25-39-82-90(3,60-66-27-13-11-14-28-66)86-74-35-21-17-31-70(74)51-55-78(86)94(82)7)62-68-47-43-64(44-48-68)59-65-45-49-69(50-46-65)63-93(6)85(97(10-2)81-58-54-73-34-20-24-38-77(73)89(81)93)42-26-40-83-91(4,61-67-29-15-12-16-30-67)87-75-36-22-18-32-71(75)52-56-79(87)95(83)8/h11-58H,9-10,59-63H2,1-8H3/q+2
• InChIKey: QMVIFYSKBBDJHD-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 12.50 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.74
LogP ≤ 5	21.31
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 (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

The IUPAC name of (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole (CID 89424785) is (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole.

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

The canonical SMILES for (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole is CC[N+]1=C(/C=C/C=C2/N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccc(Cc3ccc(CC4(C)C(/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)Cc5ccccc5)=[N+](CC)c5ccc6ccccc6c54)cc3)cc2)c2c1ccc1ccccc21.

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

The InChIKey is QMVIFYSKBBDJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H86N4/c1-9-96-80-57-53-72-33-19-23-37-76(72)88(80)92(5,84(96)41-25-39-82-90(3,60-66-27-13-11-14-28-66)86-74-35-21-17-31-70(74)51-55-78(86)94(82)7)62-68-47-43-64(44-48-68)59-65-45-49-69(50-46-65)63-93(6)85(97(10-2)81-58-54-73-34-20-24-38-77(73)89(81)93)42-26-40-83-91(4,61-67-29-15-12-16-30-67)87-75-36-22-18-32-71(75)52-56-79(87)95(83)8/h11-58H,9-10,59-63H2,1-8H3/q+2.

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

(2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole has a molecular weight of 1259.74 g/mol, XLogP of 21.31, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(E)-3-[1-[[4-[[4-[[2-[(E,3E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-1-yl]methyl]phenyl]methyl]phenyl]methyl]-3-ethyl-1-methylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,3-dimethylbenzo[e]indole is sourced from PubChem (CID 89424785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).