6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline

C42H24N6 — CID 134509014

About 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline

6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline (PubChem CID 134509014) has the molecular formula C42H24N6 and a molecular weight of 612.70 g/mol. Its IUPAC name is 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline
• PubChem CID: 134509014
• Molecular Formula: C42H24N6
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.21
• IUPAC Name: 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline
• SMILES: c1cnc2c(c1)ccc1cc(-c3cc4c5ccccc5n(-c5nc6ccccc6c6nc7ccccc7n56)c4c4ccccc34)cnc12
• InChI: InChI=1S/C42H24N6/c1-2-13-30-28(11-1)32(27-22-26-20-19-25-10-9-21-43-38(25)39(26)44-24-27)23-33-29-12-4-7-17-36(29)47(40(30)33)42-46-34-15-5-3-14-31(34)41-45-35-16-6-8-18-37(35)48(41)42/h1-24H
• InChIKey: ARIYLUMDKZRODS-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.70
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline?

The IUPAC name of 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline (CID 134509014) is 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline is c1cnc2c(c1)ccc1cc(-c3cc4c5ccccc5n(-c5nc6ccccc6c6nc7ccccc7n56)c4c4ccccc34)cnc12.

What is the InChIKey of 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline?

The InChIKey is ARIYLUMDKZRODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6/c1-2-13-30-28(11-1)32(27-22-26-20-19-25-10-9-21-43-38(25)39(26)44-24-27)23-33-29-12-4-7-17-36(29)47(40(30)33)42-46-34-15-5-3-14-31(34)41-45-35-16-6-8-18-37(35)48(41)42/h1-24H.

What are the key properties of 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline?

6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline has a molecular weight of 612.70 g/mol, XLogP of 10.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(1,10-phenanthrolin-3-yl)benzo[a]carbazol-11-yl]benzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 134509014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).