4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline

C90H56N6 — CID 121401969

About 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline

4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline (PubChem CID 121401969) has the molecular formula C90H56N6 and a molecular weight of 1221.48 g/mol. Its IUPAC name is 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline
• PubChem CID: 121401969
• Molecular Formula: C90H56N6
• Molecular Weight: 1221.48 g/mol
• Exact Mass: 1220.46
• IUPAC Name: 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)c4)c4ccc5ccccc5c4n3)cc2)cc1
• InChI: InChI=1S/C90H56N6/c1-4-20-57(21-5-1)58-36-38-60(39-37-58)90-91-88(77-47-40-59-22-10-11-27-70(59)89(77)92-90)65-50-68(95-80-32-16-12-28-71(80)75-45-41-63(54-86(75)95)61-43-48-84-78(52-61)73-30-14-18-34-82(73)93(84)66-23-6-2-7-24-66)56-69(51-65)96-81-33-17-13-29-72(81)76-46-42-64(55-87(76)96)62-44-49-85-79(53-62)74-31-15-19-35-83(74)94(85)67-25-8-3-9-26-67/h1-56H
• InChIKey: XGRKBLBEFKPBQV-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.48
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline?

The IUPAC name of 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline (CID 121401969) is 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline.

What is the SMILES notation for 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline?

The canonical SMILES for 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline is c1ccc(-c2ccc(-c3nc(-c4cc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)cc(-n5c6ccccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc65)c4)c4ccc5ccccc5c4n3)cc2)cc1.

What is the InChIKey of 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline?

The InChIKey is XGRKBLBEFKPBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H56N6/c1-4-20-57(21-5-1)58-36-38-60(39-37-58)90-91-88(77-47-40-59-22-10-11-27-70(59)89(77)92-90)65-50-68(95-80-32-16-12-28-71(80)75-45-41-63(54-86(75)95)61-43-48-84-78(52-61)73-30-14-18-34-82(73)93(84)66-23-6-2-7-24-66)56-69(51-65)96-81-33-17-13-29-72(81)76-46-42-64(55-87(76)96)62-44-49-85-79(53-62)74-31-15-19-35-83(74)94(85)67-25-8-3-9-26-67/h1-56H.

What are the key properties of 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline?

4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline has a molecular weight of 1221.48 g/mol, XLogP of 23.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-(4-phenylphenyl)benzo[h]quinazoline is sourced from PubChem (CID 121401969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).