1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole

C37H37N2+ — CID 2735054

About 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole

1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole (PubChem CID 2735054) has the molecular formula C37H37N2+ and a molecular weight of 509.72 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole
• PubChem CID: 2735054
• Molecular Formula: C37H37N2+
• Molecular Weight: 509.72 g/mol
• Exact Mass: 509.30
• IUPAC Name: 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole
• SMILES: CN1C(=CC=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C37H37N2/c1-36(2)30-24-22-26-16-12-14-18-28(26)34(30)38(5)32(36)20-10-8-7-9-11-21-33-37(3,4)31-25-23-27-17-13-15-19-29(27)35(31)39(33)6/h7-25H,1-6H3/q+1
• InChIKey: CWVCWXWMSZAMMV-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.72
LogP ≤ 5	8.98
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 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole?

The IUPAC name of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole (CID 2735054) is 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole.

What is the SMILES notation for 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole?

The canonical SMILES for 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole is CN1C(=CC=CC=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccc3ccccc3c21.

What is the InChIKey of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole?

The InChIKey is CWVCWXWMSZAMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N2/c1-36(2)30-24-22-26-16-12-14-18-28(26)34(30)38(5)32(36)20-10-8-7-9-11-21-33-37(3,4)31-25-23-27-17-13-15-19-29(27)35(31)39(33)6/h7-25H,1-6H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole?

1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole has a molecular weight of 509.72 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[7-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)hepta-2,4,6-trienylidene]benzo[g]indole is sourced from PubChem (CID 2735054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).