4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

C38H25N2O+ — CID 169077176

About 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile

4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (PubChem CID 169077176) has the molecular formula C38H25N2O+ and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• PubChem CID: 169077176
• Molecular Formula: C38H25N2O+
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2c(oc3c(-c4cc5ccccc5c5c4ccc4ccccc45)c(C#N)ccc32)c1-c1cccc[n+]1C
• InChI: InChI=1S/C38H25N2O/c1-23-14-17-30-31-19-16-26(22-39)35(38(31)41-37(30)34(23)33-13-7-8-20-40(33)2)32-21-25-10-4-6-12-28(25)36-27-11-5-3-9-24(27)15-18-29(32)36/h3-21H,1-2H3/q+1
• InChIKey: UIWXEWQVPWKMDY-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 40.81 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The IUPAC name of 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile (CID 169077176) is 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile.

What is the SMILES notation for 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The canonical SMILES for 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is Cc1ccc2c(oc3c(-c4cc5ccccc5c5c4ccc4ccccc45)c(C#N)ccc32)c1-c1cccc[n+]1C.

What is the InChIKey of 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

The InChIKey is UIWXEWQVPWKMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N2O/c1-23-14-17-30-31-19-16-26(22-39)35(38(31)41-37(30)34(23)33-13-7-8-20-40(33)2)32-21-25-10-4-6-12-28(25)36-27-11-5-3-9-24(27)15-18-29(32)36/h3-21H,1-2H3/q+1.

What are the key properties of 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile?

4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile has a molecular weight of 525.63 g/mol, XLogP of 9.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzo[c]phenanthren-6-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile is sourced from PubChem (CID 169077176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).