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

C78H49BrN6 — CID 159017724

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

2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (PubChem CID 159017724) has the molecular formula C78H49BrN6 and a molecular weight of 1150.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• PubChem CID: 159017724
• Molecular Formula: C78H49BrN6
• Molecular Weight: 1150.20 g/mol
• Exact Mass: 1148.32
• IUPAC Name: 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)c3ccc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)nc3c2ccc2ccccc23)cc1
• InChI: InChI=1S/C54H34N4.C24H15BrN2/c1-3-14-36(15-4-1)52-46-31-25-35-13-7-8-18-42(35)53(46)56-54(55-52)37-23-28-41(29-24-37)58-48-21-11-9-19-43(48)45-30-26-39(34-51(45)58)38-27-32-50-47(33-38)44-20-10-12-22-49(44)57(50)40-16-5-2-6-17-40;25-19-13-10-18(11-14-19)24-26-22(17-7-2-1-3-8-17)21-15-12-16-6-4-5-9-20(16)23(21)27-24/h1-34H;1-15H
• InChIKey: JTHMGRICAGLCNC-UHFFFAOYSA-N
• XLogP: 20.86
• TPSA: 61.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.20
LogP ≤ 5	20.86
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 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline?

The IUPAC name of 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline (CID 159017724) is 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline.

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

The canonical SMILES for 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is Brc1ccc(-c2nc(-c3ccccc3)c3ccc4ccccc4c3n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc3)nc3c2ccc2ccccc23)cc1.

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

The InChIKey is JTHMGRICAGLCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4.C24H15BrN2/c1-3-14-36(15-4-1)52-46-31-25-35-13-7-8-18-42(35)53(46)56-54(55-52)37-23-28-41(29-24-37)58-48-21-11-9-19-43(48)45-30-26-39(34-51(45)58)38-27-32-50-47(33-38)44-20-10-12-22-49(44)57(50)40-16-5-2-6-17-40;25-19-13-10-18(11-14-19)24-26-22(17-7-2-1-3-8-17)21-15-12-16-6-4-5-9-20(16)23(21)27-24/h1-34H;1-15H.

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

2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline has a molecular weight of 1150.20 g/mol, XLogP of 20.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4-phenylbenzo[h]quinazoline;4-phenyl-2-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[h]quinazoline is sourced from PubChem (CID 159017724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).