1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium

C31H34N+ — CID 140940563

About 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium

1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium (PubChem CID 140940563) has the molecular formula C31H34N+ and a molecular weight of 420.62 g/mol. Its IUPAC name is 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
• PubChem CID: 140940563
• Molecular Formula: C31H34N+
• Molecular Weight: 420.62 g/mol
• Exact Mass: 420.27
• IUPAC Name: 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium
• SMILES: Cc1cc(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2ccc4ccccc4c2-3)[n+](C)cc1C
• InChI: InChI=1S/C31H34N/c1-19-16-28(32(8)18-21(19)3)24-17-25-27(15-20(24)2)31(6,7)30(4,5)26-14-13-22-11-9-10-12-23(22)29(25)26/h9-18H,1-8H3/q+1
• InChIKey: VRIKJXZKQXRKKR-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 3.88 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.62
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium?

The IUPAC name of 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium (CID 140940563) is 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium.

What is the SMILES notation for 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium?

The canonical SMILES for 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium is Cc1cc(-c2cc3c(cc2C)C(C)(C)C(C)(C)c2ccc4ccccc4c2-3)[n+](C)cc1C.

What is the InChIKey of 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium?

The InChIKey is VRIKJXZKQXRKKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N/c1-19-16-28(32(8)18-21(19)3)24-17-25-27(15-20(24)2)31(6,7)30(4,5)26-14-13-22-11-9-10-12-23(22)29(25)26/h9-18H,1-8H3/q+1.

What are the key properties of 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium?

1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium has a molecular weight of 420.62 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,5-trimethyl-2-(3,5,5,6,6-pentamethylbenzo[c]phenanthren-2-yl)pyridin-1-ium is sourced from PubChem (CID 140940563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).