6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine

C47H28N4 — CID 123563409

About 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine

6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine (PubChem CID 123563409) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
• PubChem CID: 123563409
• Molecular Formula: C47H28N4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.23
• IUPAC Name: 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4nc5cc(-c6cccnc6)ccc5c5c4ccc4ccccc45)cc3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C47H28N4/c1-48-36-20-24-45-42(28-36)41-26-33(19-23-44(41)51(45)37-10-3-2-4-11-37)30-13-15-32(16-14-30)47-40-22-17-31-8-5-6-12-38(31)46(40)39-21-18-34(27-43(39)50-47)35-9-7-25-49-29-35/h2-29H
• InChIKey: UKAAJVONGJMNRA-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 35.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine?

The IUPAC name of 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine (CID 123563409) is 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine.

What is the SMILES notation for 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine?

The canonical SMILES for 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4nc5cc(-c6cccnc6)ccc5c5c4ccc4ccccc45)cc3)ccc1n2-c1ccccc1.

What is the InChIKey of 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine?

The InChIKey is UKAAJVONGJMNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4/c1-48-36-20-24-45-42(28-36)41-26-33(19-23-44(41)51(45)37-10-3-2-4-11-37)30-13-15-32(16-14-30)47-40-22-17-31-8-5-6-12-38(31)46(40)39-21-18-34(27-43(39)50-47)35-9-7-25-49-29-35/h2-29H.

What are the key properties of 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine?

6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine has a molecular weight of 648.77 g/mol, XLogP of 12.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(6-isocyano-9-phenylcarbazol-3-yl)phenyl]-3-pyridin-3-ylbenzo[k]phenanthridine is sourced from PubChem (CID 123563409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).