2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline

C46H29N3 — CID 122497126

About 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline

2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline (PubChem CID 122497126) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline
• PubChem CID: 122497126
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline
• SMILES: c1ccc(-c2nc(-c3ccc4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc4c3)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C46H29N3/c1-2-11-32(12-3-1)44-41-27-24-31-10-4-5-13-38(31)45(41)48-46(47-44)36-21-20-34-28-33(18-19-35(34)29-36)30-22-25-37(26-23-30)49-42-16-8-6-14-39(42)40-15-7-9-17-43(40)49/h1-29H
• InChIKey: JKTVAAHQOBTLKF-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline?

The IUPAC name of 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline (CID 122497126) is 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline.

What is the SMILES notation for 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline?

The canonical SMILES for 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-c3ccc4cc(-c5ccc(-n6c7ccccc7c7ccccc76)cc5)ccc4c3)nc3c2ccc2ccccc23)cc1.

What is the InChIKey of 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline?

The InChIKey is JKTVAAHQOBTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-2-11-32(12-3-1)44-41-27-24-31-10-4-5-13-38(31)45(41)48-46(47-44)36-21-20-34-28-33(18-19-35(34)29-36)30-22-25-37(26-23-30)49-42-16-8-6-14-39(42)40-15-7-9-17-43(40)49/h1-29H.

What are the key properties of 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline?

2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline has a molecular weight of 623.76 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-carbazol-9-ylphenyl)naphthalen-2-yl]-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 122497126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).