3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline

C79H47F3N6 — CID 121404393

About 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline

3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline (PubChem CID 121404393) has the molecular formula C79H47F3N6 and a molecular weight of 1137.28 g/mol. Its IUPAC name is 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline.

Molecular Properties

• Compound Name: 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline
• PubChem CID: 121404393
• Molecular Formula: C79H47F3N6
• Molecular Weight: 1137.28 g/mol
• Exact Mass: 1136.38
• IUPAC Name: 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline
• SMILES: FC(F)(F)c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c4)nc4ccc5ccccc5c34)c2)cc1
• InChI: InChI=1S/C79H47F3N6/c80-79(81,82)53-35-32-48(33-36-53)50-17-15-18-51(42-50)77-76-58-19-2-1-16-49(58)34-39-67(76)83-78(84-77)52-43-56(87-72-30-13-7-24-63(72)65-46-54(37-40-74(65)87)85-68-26-9-3-20-59(68)60-21-4-10-27-69(60)85)45-57(44-52)88-73-31-14-8-25-64(73)66-47-55(38-41-75(66)88)86-70-28-11-5-22-61(70)62-23-6-12-29-71(62)86/h1-47H
• InChIKey: FTYIAWRPALEUOY-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1137.28
LogP ≤ 5	21.19
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 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline?

The IUPAC name of 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline (CID 121404393) is 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline.

What is the SMILES notation for 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline?

The canonical SMILES for 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline is FC(F)(F)c1ccc(-c2cccc(-c3nc(-c4cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)cc(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)c4)nc4ccc5ccccc5c34)c2)cc1.

What is the InChIKey of 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline?

The InChIKey is FTYIAWRPALEUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H47F3N6/c80-79(81,82)53-35-32-48(33-36-53)50-17-15-18-51(42-50)77-76-58-19-2-1-16-49(58)34-39-67(76)83-78(84-77)52-43-56(87-72-30-13-7-24-63(72)65-46-54(37-40-74(65)87)85-68-26-9-3-20-59(68)60-21-4-10-27-69(60)85)45-57(44-52)88-73-31-14-8-25-64(73)66-47-55(38-41-75(66)88)86-70-28-11-5-22-61(70)62-23-6-12-29-71(62)86/h1-47H.

What are the key properties of 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline?

3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline has a molecular weight of 1137.28 g/mol, XLogP of 21.19, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(3-carbazol-9-ylcarbazol-9-yl)phenyl]-1-[3-[4-(trifluoromethyl)phenyl]phenyl]benzo[f]quinazoline is sourced from PubChem (CID 121404393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).