1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole

C41H39N2+ — CID 57352424

About 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole

1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole (PubChem CID 57352424) has the molecular formula C41H39N2+ and a molecular weight of 559.78 g/mol. Its IUPAC name is 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole.

Molecular Properties

• Compound Name: 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
• PubChem CID: 57352424
• Molecular Formula: C41H39N2+
• Molecular Weight: 559.78 g/mol
• Exact Mass: 559.31
• IUPAC Name: 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole
• SMILES: CN1C(=CC=C(C=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C41H39N2/c1-40(2)36(42(5)34-24-20-30-16-10-12-18-32(30)38(34)40)26-22-29(28-14-8-7-9-15-28)23-27-37-41(3,4)39-33-19-13-11-17-31(33)21-25-35(39)43(37)6/h7-27H,1-6H3/q+1
• InChIKey: VLUBFNGAKZNRFN-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.78
LogP ≤ 5	9.95
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 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

The IUPAC name of 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole (CID 57352424) is 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole.

What is the SMILES notation for 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

The canonical SMILES for 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole is CN1C(=CC=C(C=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

The InChIKey is VLUBFNGAKZNRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N2/c1-40(2)36(42(5)34-24-20-30-16-10-12-18-32(30)38(34)40)26-22-29(28-14-8-7-9-15-28)23-27-37-41(3,4)39-33-19-13-11-17-31(33)21-25-35(39)43(37)6/h7-27H,1-6H3/q+1.

What are the key properties of 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole?

1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole has a molecular weight of 559.78 g/mol, XLogP of 9.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3-trimethyl-2-[3-phenyl-5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indole is sourced from PubChem (CID 57352424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).