4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline

C78H48N6 — CID 134189759

About 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline

4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline (PubChem CID 134189759) has the molecular formula C78H48N6 and a molecular weight of 1069.28 g/mol. Its IUPAC name is 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
• PubChem CID: 134189759
• Molecular Formula: C78H48N6
• Molecular Weight: 1069.28 g/mol
• Exact Mass: 1068.39
• IUPAC Name: 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3c2ccc2cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc23)cc1
• InChI: InChI=1S/C78H48N6/c1-4-18-49(19-5-1)76-63-38-32-54-44-57(83-70-30-16-12-26-61(70)66-47-52(35-42-74(66)83)50-33-40-72-64(45-50)59-24-10-14-28-68(59)81(72)55-20-6-2-7-21-55)37-39-58(54)77(63)80-78(79-76)84-71-31-17-13-27-62(71)67-48-53(36-43-75(67)84)51-34-41-73-65(46-51)60-25-11-15-29-69(60)82(73)56-22-8-3-9-23-56/h1-48H
• InChIKey: HWVZYNPHBCDAFG-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.28
LogP ≤ 5	20.17
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-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline?

The IUPAC name of 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline (CID 134189759) is 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline.

What is the SMILES notation for 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline?

The canonical SMILES for 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3c2ccc2cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc23)cc1.

What is the InChIKey of 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline?

The InChIKey is HWVZYNPHBCDAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H48N6/c1-4-18-49(19-5-1)76-63-38-32-54-44-57(83-70-30-16-12-26-61(70)66-47-52(35-42-74(66)83)50-33-40-72-64(45-50)59-24-10-14-28-68(59)81(72)55-20-6-2-7-21-55)37-39-58(54)77(63)80-78(79-76)84-71-31-17-13-27-62(71)67-48-53(36-43-75(67)84)51-34-41-73-65(46-51)60-25-11-15-29-69(60)82(73)56-22-8-3-9-23-56/h1-48H.

What are the key properties of 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline?

4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline has a molecular weight of 1069.28 g/mol, XLogP of 20.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2,8-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinazoline is sourced from PubChem (CID 134189759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).