6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline

C44H27N3 — CID 58894937

About 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline

6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline (PubChem CID 58894937) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline.

Molecular Properties

• Compound Name: 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
• PubChem CID: 58894937
• Molecular Formula: C44H27N3
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.22
• IUPAC Name: 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline
• SMILES: c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2nc3ccccc3c3nc4ccccc4n23)c1
• InChI: InChI=1S/C44H27N3/c1-2-13-29-26-31(25-24-28(29)12-1)42-35-18-5-3-16-33(35)41(34-17-4-6-19-36(34)42)30-14-11-15-32(27-30)43-45-38-21-8-7-20-37(38)44-46-39-22-9-10-23-40(39)47(43)44/h1-27H
• InChIKey: XJPGILUZRHFPSB-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline?

The IUPAC name of 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline (CID 58894937) is 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline.

What is the SMILES notation for 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline?

The canonical SMILES for 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline is c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2nc3ccccc3c3nc4ccccc4n23)c1.

What is the InChIKey of 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline?

The InChIKey is XJPGILUZRHFPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c1-2-13-29-26-31(25-24-28(29)12-1)42-35-18-5-3-16-33(35)41(34-17-4-6-19-36(34)42)30-14-11-15-32(27-30)43-45-38-21-8-7-20-37(38)44-46-39-22-9-10-23-40(39)47(43)44/h1-27H.

What are the key properties of 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline?

6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline has a molecular weight of 597.72 g/mol, XLogP of 11.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazolo[1,2-c]quinazoline is sourced from PubChem (CID 58894937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).