4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline

C53H31F3N4 — CID 121401693

About 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline

4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline (PubChem CID 121401693) has the molecular formula C53H31F3N4 and a molecular weight of 780.85 g/mol. Its IUPAC name is 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
• PubChem CID: 121401693
• Molecular Formula: C53H31F3N4
• Molecular Weight: 780.85 g/mol
• Exact Mass: 780.25
• IUPAC Name: 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
• SMILES: FC(F)(F)c1ccc2ccc(-c3nc(-c4cccc(-n5c6ccccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)c4)c4ccc5ccccc5c4n3)cc2c1
• InChI: InChI=1S/C53H31F3N4/c54-53(55,56)37-24-22-32-20-21-35(28-36(32)29-37)52-57-50(45-26-23-33-10-1-2-13-40(33)51(45)58-52)34-11-9-12-38(30-34)60-48-19-8-5-16-43(48)44-27-25-39(31-49(44)60)59-46-17-6-3-14-41(46)42-15-4-7-18-47(42)59/h1-31H
• InChIKey: BYHYOMXVKNVORC-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.85
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The IUPAC name of 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline (CID 121401693) is 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline.

What is the SMILES notation for 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The canonical SMILES for 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline is FC(F)(F)c1ccc2ccc(-c3nc(-c4cccc(-n5c6ccccc6c6ccc(-n7c8ccccc8c8ccccc87)cc65)c4)c4ccc5ccccc5c4n3)cc2c1.

What is the InChIKey of 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The InChIKey is BYHYOMXVKNVORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F3N4/c54-53(55,56)37-24-22-32-20-21-35(28-36(32)29-37)52-57-50(45-26-23-33-10-1-2-13-40(33)51(45)58-52)34-11-9-12-38(30-34)60-48-19-8-5-16-43(48)44-27-25-39(31-49(44)60)59-46-17-6-3-14-41(46)42-15-4-7-18-47(42)59/h1-31H.

What are the key properties of 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline has a molecular weight of 780.85 g/mol, XLogP of 14.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-carbazol-9-ylcarbazol-9-yl)phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline is sourced from PubChem (CID 121401693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).