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

C84H52N6 — CID 121401961

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

4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline (PubChem CID 121401961) has the molecular formula C84H52N6 and a molecular weight of 1145.38 g/mol. Its IUPAC name is 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline
• PubChem CID: 121401961
• Molecular Formula: C84H52N6
• Molecular Weight: 1145.38 g/mol
• Exact Mass: 1144.43
• IUPAC Name: 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline
• SMILES: c1ccc(-c2nc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)c3ccc4ccccc4c3n2)cc1
• InChI: InChI=1S/C84H52N6/c1-4-21-54(22-5-1)84-85-82(69-41-36-53-20-10-11-27-64(53)83(69)86-84)59-46-62(89-76-34-18-14-30-67(76)72-50-57(39-44-80(72)89)55-37-42-78-70(48-55)65-28-12-16-32-74(65)87(78)60-23-6-2-7-24-60)52-63(47-59)90-77-35-19-15-31-68(77)73-51-58(40-45-81(73)90)56-38-43-79-71(49-56)66-29-13-17-33-75(66)88(79)61-25-8-3-9-26-61/h1-52H
• InChIKey: NPNSMGRCBIUELI-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.38
LogP ≤ 5	21.84
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[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline?

The IUPAC name of 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline (CID 121401961) is 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline.

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

The canonical SMILES for 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline is c1ccc(-c2nc(-c3cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)c3ccc4ccccc4c3n2)cc1.

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

The InChIKey is NPNSMGRCBIUELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52N6/c1-4-21-54(22-5-1)84-85-82(69-41-36-53-20-10-11-27-64(53)83(69)86-84)59-46-62(89-76-34-18-14-30-67(76)72-50-57(39-44-80(72)89)55-37-42-78-70(48-55)65-28-12-16-32-74(65)87(78)60-23-6-2-7-24-60)52-63(47-59)90-77-35-19-15-31-68(77)73-51-58(40-45-81(73)90)56-38-43-79-71(49-56)66-29-13-17-33-75(66)88(79)61-25-8-3-9-26-61/h1-52H.

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

4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline has a molecular weight of 1145.38 g/mol, XLogP of 21.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-phenylbenzo[h]quinazoline is sourced from PubChem (CID 121401961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).