1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium

C47H45N2+ — CID 76785085

About 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium

1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium (PubChem CID 76785085) has the molecular formula C47H45N2+ and a molecular weight of 637.89 g/mol. Its IUPAC name is 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
• PubChem CID: 76785085
• Molecular Formula: C47H45N2+
• Molecular Weight: 637.89 g/mol
• Exact Mass: 637.36
• IUPAC Name: 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium
• SMILES: CN1C(=CC=CC=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C47H45N2/c1-46(34-36-22-12-10-13-23-36)40-28-20-21-29-41(40)48(3)43(46)30-16-8-6-5-7-9-17-31-44-47(2,35-37-24-14-11-15-25-37)45-39-27-19-18-26-38(39)32-33-42(45)49(44)4/h5-33H,34-35H2,1-4H3/q+1
• InChIKey: XCNMUYRJYFDYKD-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.89
LogP ≤ 5	10.83
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 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium?

The IUPAC name of 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium (CID 76785085) is 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium?

The canonical SMILES for 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium is CN1C(=CC=CC=CC=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21.

What is the InChIKey of 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium?

The InChIKey is XCNMUYRJYFDYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N2/c1-46(34-36-22-12-10-13-23-36)40-28-20-21-29-41(40)48(3)43(46)30-16-8-6-5-7-9-17-31-44-47(2,35-37-24-14-11-15-25-37)45-39-27-19-18-26-38(39)32-33-42(45)49(44)4/h5-33H,34-35H2,1-4H3/q+1.

What are the key properties of 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium?

1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium has a molecular weight of 637.89 g/mol, XLogP of 10.83, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[9-(3-benzyl-1,3-dimethylindol-2-ylidene)nona-1,3,5,7-tetraenyl]-1,3-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 76785085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).