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

C86H50F6N6 — CID 121404353

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

2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline (PubChem CID 121404353) has the molecular formula C86H50F6N6 and a molecular weight of 1281.38 g/mol. Its IUPAC name is 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline
• PubChem CID: 121404353
• Molecular Formula: C86H50F6N6
• Molecular Weight: 1281.38 g/mol
• Exact Mass: 1280.40
• IUPAC Name: 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline
• SMILES: FC(F)(F)c1cc(-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/C86H50F6N6/c87-85(88,89)58-41-56(42-59(49-58)86(90,91)92)82-71-38-31-51-17-7-8-22-64(51)83(71)94-84(93-82)57-43-62(97-74-27-13-9-23-65(74)69-36-32-54(47-80(69)97)52-34-39-78-72(45-52)67-25-11-15-29-76(67)95(78)60-18-3-1-4-19-60)50-63(44-57)98-75-28-14-10-24-66(75)70-37-33-55(48-81(70)98)53-35-40-79-73(46-53)68-26-12-16-30-77(68)96(79)61-20-5-2-6-21-61/h1-50H
• InChIKey: RIRXFXRXDQMMQM-UHFFFAOYSA-N
• XLogP: 23.88
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.38
LogP ≤ 5	23.88
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-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline?

The IUPAC name of 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline (CID 121404353) is 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(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-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline?

The canonical SMILES for 2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline is FC(F)(F)c1cc(-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-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline?

The InChIKey is RIRXFXRXDQMMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H50F6N6/c87-85(88,89)58-41-56(42-59(49-58)86(90,91)92)82-71-38-31-51-17-7-8-22-64(51)83(71)94-84(93-82)57-43-62(97-74-27-13-9-23-65(74)69-36-32-54(47-80(69)97)52-34-39-78-72(45-52)67-25-11-15-29-76(67)95(78)60-18-3-1-4-19-60)50-63(44-57)98-75-28-14-10-24-66(75)70-37-33-55(48-81(70)98)53-35-40-79-73(46-53)68-26-12-16-30-77(68)96(79)61-20-5-2-6-21-61/h1-50H.

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

2-[3,5-bis[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline has a molecular weight of 1281.38 g/mol, XLogP of 23.88, 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-[3,5-bis(trifluoromethyl)phenyl]benzo[h]quinazoline is sourced from PubChem (CID 121404353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).