9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole

C54H33N3 — CID 59412616

About 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole

9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole (PubChem CID 59412616) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
• PubChem CID: 59412616
• Molecular Formula: C54H33N3
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.27
• IUPAC Name: 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole
• SMILES: c1ccc2c(-n3c4ccccc4c4ccccc43)c3c(ccc4c(-n5c6ccccc6c6ccccc65)cccc43)c(-n3c4ccccc4c4ccccc43)c2c1
• InChI: InChI=1S/C54H33N3/c1-2-23-43-42(22-1)53(56-48-27-11-5-18-36(48)37-19-6-12-28-49(37)56)44-33-32-40-41(52(44)54(43)57-50-29-13-7-20-38(50)39-21-8-14-30-51(39)57)24-15-31-47(40)55-45-25-9-3-16-34(45)35-17-4-10-26-46(35)55/h1-33H
• InChIKey: JQMVUMBYQFNHQJ-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?

The IUPAC name of 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole (CID 59412616) is 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole.

What is the SMILES notation for 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?

The canonical SMILES for 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole is c1ccc2c(-n3c4ccccc4c4ccccc43)c3c(ccc4c(-n5c6ccccc6c6ccccc65)cccc43)c(-n3c4ccccc4c4ccccc43)c2c1.

What is the InChIKey of 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?

The InChIKey is JQMVUMBYQFNHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c1-2-23-43-42(22-1)53(56-48-27-11-5-18-36(48)37-19-6-12-28-49(37)56)44-33-32-40-41(52(44)54(43)57-50-29-13-7-20-38(50)39-21-8-14-30-51(39)57)24-15-31-47(40)55-45-25-9-3-16-34(45)35-17-4-10-26-46(35)55/h1-33H.

What are the key properties of 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole?

9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole has a molecular weight of 723.88 g/mol, XLogP of 14.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,7-di(carbazol-9-yl)benzo[a]anthracen-12-yl]carbazole is sourced from PubChem (CID 59412616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).