4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile

C47H34N4 — CID 134591892

About 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile

4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile (PubChem CID 134591892) has the molecular formula C47H34N4 and a molecular weight of 654.82 g/mol. Its IUPAC name is 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile
• PubChem CID: 134591892
• Molecular Formula: C47H34N4
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.28
• IUPAC Name: 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile
• SMILES: Cc1c2c(C3C=CC=CC3C)nc3ccccc3c2c(C)c2c(-c3ccccc3)nc3cc(-c4cccc(-c5ccc(C#N)cc5)n4)ccc3c12
• InChI: InChI=1S/C47H34N4/c1-28-12-7-8-15-35(28)47-45-30(3)43-37-25-24-34(39-19-11-18-38(49-39)32-22-20-31(27-48)21-23-32)26-41(37)51-46(33-13-5-4-6-14-33)44(43)29(2)42(45)36-16-9-10-17-40(36)50-47/h4-26,28,35H,1-3H3
• InChIKey: CDHHNRCVKQDUMP-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile?

The IUPAC name of 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile (CID 134591892) is 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile.

What is the SMILES notation for 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile?

The canonical SMILES for 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile is Cc1c2c(C3C=CC=CC3C)nc3ccccc3c2c(C)c2c(-c3ccccc3)nc3cc(-c4cccc(-c5ccc(C#N)cc5)n4)ccc3c12.

What is the InChIKey of 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile?

The InChIKey is CDHHNRCVKQDUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N4/c1-28-12-7-8-15-35(28)47-45-30(3)43-37-25-24-34(39-19-11-18-38(49-39)32-22-20-31(27-48)21-23-32)26-41(37)51-46(33-13-5-4-6-14-33)44(43)29(2)42(45)36-16-9-10-17-40(36)50-47/h4-26,28,35H,1-3H3.

What are the key properties of 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile?

4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile has a molecular weight of 654.82 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[7,14-dimethyl-13-(6-methylcyclohexa-2,4-dien-1-yl)-6-phenylquinolino[4,3-j]phenanthridin-3-yl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 134591892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).