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

C60H38N4 — CID 121402028

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

2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline (PubChem CID 121402028) has the molecular formula C60H38N4 and a molecular weight of 814.99 g/mol. Its IUPAC name is 2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
• PubChem CID: 121402028
• Molecular Formula: C60H38N4
• Molecular Weight: 814.99 g/mol
• Exact Mass: 814.31
• IUPAC Name: 2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc65)cc4)nc4c3ccc3ccccc34)c2)cc1
• InChI: InChI=1S/C60H38N4/c1-3-14-39(15-4-1)42-17-13-18-45(36-42)58-52-34-28-40-16-7-8-21-48(40)59(52)62-60(61-58)41-26-31-47(32-27-41)63-55-25-12-10-23-50(55)53-37-43(30-35-56(53)63)44-29-33-51-49-22-9-11-24-54(49)64(57(51)38-44)46-19-5-2-6-20-46/h1-38H
• InChIKey: IOELITRRAGZOBI-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-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline?

The IUPAC name of 2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline (CID 121402028) is 2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline.

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

The canonical SMILES for 2-[4-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline is c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6cc(-c7ccc8c9ccccc9n(-c9ccccc9)c8c7)ccc65)cc4)nc4c3ccc3ccccc34)c2)cc1.

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

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

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

2-[4-[3-(9-phenylcarbazol-2-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-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]phenyl]-4-(3-phenylphenyl)benzo[h]quinazoline is sourced from PubChem (CID 121402028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).