(2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole

C51H55N2+ — CID 58434205

About (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole

(2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole (PubChem CID 58434205) has the molecular formula C51H55N2+ and a molecular weight of 696.02 g/mol. Its IUPAC name is (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole.

Molecular Properties

• Compound Name: (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole
• PubChem CID: 58434205
• Molecular Formula: C51H55N2+
• Molecular Weight: 696.02 g/mol
• Exact Mass: 695.44
• IUPAC Name: (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole
• SMILES: CN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4c(c3C2(C)Cc2ccccc2)CCCC4)C(C)(Cc2ccccc2)c2c1ccc1c2CCCC1
• InChI: InChI=1S/C51H55N2/c1-50(36-38-22-12-10-13-23-38)46(52(3)44-34-32-40-26-18-20-28-42(40)48(44)50)30-16-8-6-5-7-9-17-31-47-51(2,37-39-24-14-11-15-25-39)49-43-29-21-19-27-41(43)33-35-45(49)53(47)4/h5-17,22-25,30-35H,18-21,26-29,36-37H2,1-4H3/q+1
• InChIKey: RFMCGKGNEVWOGG-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.02
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole?

The IUPAC name of (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole (CID 58434205) is (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole.

What is the SMILES notation for (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole?

The canonical SMILES for (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole is CN1/C(=C/C=C/C=C/C=C/C=C/C2=[N+](C)c3ccc4c(c3C2(C)Cc2ccccc2)CCCC4)C(C)(Cc2ccccc2)c2c1ccc1c2CCCC1.

What is the InChIKey of (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole?

The InChIKey is RFMCGKGNEVWOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N2/c1-50(36-38-22-12-10-13-23-38)46(52(3)44-34-32-40-26-18-20-28-42(40)48(44)50)30-16-8-6-5-7-9-17-31-47-51(2,37-39-24-14-11-15-25-39)49-43-29-21-19-27-41(43)33-35-45(49)53(47)4/h5-17,22-25,30-35H,18-21,26-29,36-37H2,1-4H3/q+1.

What are the key properties of (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole?

(2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole has a molecular weight of 696.02 g/mol, XLogP of 11.43, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-benzyl-2-[(2E,4E,6E,8E)-9-(1-benzyl-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-3-ium-2-yl)nona-2,4,6,8-tetraenylidene]-1,3-dimethyl-6,7,8,9-tetrahydrobenzo[e]indole is sourced from PubChem (CID 58434205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).