2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline

C60H38N4 — CID 121402041

About 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline

2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline (PubChem CID 121402041) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
• PubChem CID: 121402041
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cccc65)cc4)nc4c3ccc3ccccc34)c2)cc1
• InChI: InChI=1S/C60H38N4/c1-3-15-39(16-4-1)42-18-13-19-44(37-42)58-51-35-31-40-17-7-8-22-48(40)59(51)62-60(61-58)41-29-33-46(34-30-41)64-54-27-12-10-24-50(54)57-47(25-14-28-56(57)64)43-32-36-55-52(38-43)49-23-9-11-26-53(49)63(55)45-20-5-2-6-21-45/h1-38H
• InChIKey: MKCDFCZXOILQLK-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.99
LogP ≤ 5	15.65
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 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline?

The IUPAC name of 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline (CID 121402041) is 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline.

What is the SMILES notation for 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline?

The canonical SMILES for 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline is c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6c(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cccc65)cc4)nc4c3ccc3ccccc34)c2)cc1.

What is the InChIKey of 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline?

The InChIKey is MKCDFCZXOILQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N4/c1-3-15-39(16-4-1)42-18-13-19-44(37-42)58-51-35-31-40-17-7-8-22-48(40)59(51)62-60(61-58)41-29-33-46(34-30-41)64-54-27-12-10-24-50(54)57-47(25-14-28-56(57)64)43-32-36-55-52(38-43)49-23-9-11-26-53(49)63(55)45-20-5-2-6-21-45/h1-38H.

What are the key properties of 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline?

2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline has a molecular weight of 814.99 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline is sourced from PubChem (CID 121402041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).