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

C86H53F3N6 — CID 121401709

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

2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline (PubChem CID 121401709) has the molecular formula C86H53F3N6 and a molecular weight of 1227.41 g/mol. Its IUPAC name is 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
• PubChem CID: 121401709
• Molecular Formula: C86H53F3N6
• Molecular Weight: 1227.41 g/mol
• Exact Mass: 1226.43
• IUPAC Name: 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline
• SMILES: Cc1cc(-c2nc(-c3cc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C86H53F3N6/c1-52-42-58(44-60(43-52)86(87,88)89)83-72-39-32-53-18-8-9-23-65(53)84(72)91-85(90-83)59-45-63(94-75-28-14-10-24-66(75)70-37-33-56(49-81(70)94)54-35-40-79-73(47-54)68-26-12-16-30-77(68)92(79)61-19-4-2-5-20-61)51-64(46-59)95-76-29-15-11-25-67(76)71-38-34-57(50-82(71)95)55-36-41-80-74(48-55)69-27-13-17-31-78(69)93(80)62-21-6-3-7-22-62/h2-51H,1H3
• InChIKey: XVUGYYVINWCAQQ-UHFFFAOYSA-N
• XLogP: 23.17
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.41
LogP ≤ 5	23.17
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 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline?

The IUPAC name of 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline (CID 121401709) is 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline.

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

The canonical SMILES for 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline is Cc1cc(-c2nc(-c3cc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)cc(-n4c5ccccc5c5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc54)c3)nc3c2ccc2ccccc23)cc(C(F)(F)F)c1.

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

The InChIKey is XVUGYYVINWCAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H53F3N6/c1-52-42-58(44-60(43-52)86(87,88)89)83-72-39-32-53-18-8-9-23-65(53)84(72)91-85(90-83)59-45-63(94-75-28-14-10-24-66(75)70-37-33-56(49-81(70)94)54-35-40-79-73(47-54)68-26-12-16-30-77(68)92(79)61-19-4-2-5-20-61)51-64(46-59)95-76-29-15-11-25-67(76)71-38-34-57(50-82(71)95)55-36-41-80-74(48-55)69-27-13-17-31-78(69)93(80)62-21-6-3-7-22-62/h2-51H,1H3.

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

2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline has a molecular weight of 1227.41 g/mol, XLogP of 23.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121401709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).