4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline

C46H28N4 — CID 121404382

About 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline

4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline (PubChem CID 121404382) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline
• PubChem CID: 121404382
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline
• SMILES: c1ccc2cc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c4ccc5ccccc5c4n3)ccc2c1
• InChI: InChI=1S/C46H28N4/c1-2-13-31-27-32(22-21-29(31)11-1)45-47-44-34-14-4-3-12-30(34)23-25-38(44)46(48-45)50-42-20-10-7-17-37(42)39-28-33(24-26-43(39)50)49-40-18-8-5-15-35(40)36-16-6-9-19-41(36)49/h1-28H
• InChIKey: KJRDMRXBSFIUIS-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline?

The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline (CID 121404382) is 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline.

What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline?

The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline is c1ccc2cc(-c3nc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)c4ccc5ccccc5c4n3)ccc2c1.

What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline?

The InChIKey is KJRDMRXBSFIUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-13-31-27-32(22-21-29(31)11-1)45-47-44-34-14-4-3-12-30(34)23-25-38(44)46(48-45)50-42-20-10-7-17-37(42)39-28-33(24-26-43(39)50)49-40-18-8-5-15-35(40)36-16-6-9-19-41(36)49/h1-28H.

What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline?

4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline has a molecular weight of 636.76 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-2-naphthalen-2-ylbenzo[h]quinazoline is sourced from PubChem (CID 121404382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).