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

C59H35F3N4 — CID 121401702

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

4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline (PubChem CID 121401702) has the molecular formula C59H35F3N4 and a molecular weight of 856.95 g/mol. Its IUPAC name is 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
• PubChem CID: 121401702
• Molecular Formula: C59H35F3N4
• Molecular Weight: 856.95 g/mol
• Exact Mass: 856.28
• IUPAC Name: 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
• SMILES: FC(F)(F)c1ccc2ccc(-c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)c4ccc5ccccc5c4n3)cc2c1
• InChI: InChI=1S/C59H35F3N4/c60-59(61,62)43-27-23-36-21-22-41(31-42(36)32-43)58-63-56(49-28-24-37-11-4-5-16-46(37)57(49)64-58)40-12-10-15-45(33-40)66-53-20-9-7-18-48(53)51-35-39(26-30-55(51)66)38-25-29-54-50(34-38)47-17-6-8-19-52(47)65(54)44-13-2-1-3-14-44/h1-35H
• InChIKey: YNDACGUYSIILAG-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.95
LogP ≤ 5	16.15
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-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The IUPAC name of 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline (CID 121401702) is 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline.

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

The canonical SMILES for 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline is FC(F)(F)c1ccc2ccc(-c3nc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)c4)c4ccc5ccccc5c4n3)cc2c1.

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

The InChIKey is YNDACGUYSIILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35F3N4/c60-59(61,62)43-27-23-36-21-22-41(31-42(36)32-43)58-63-56(49-28-24-37-11-4-5-16-46(37)57(49)64-58)40-12-10-15-45(33-40)66-53-20-9-7-18-48(53)51-35-39(26-30-55(51)66)38-25-29-54-50(34-38)47-17-6-8-19-52(47)65(54)44-13-2-1-3-14-44/h1-35H.

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

4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline has a molecular weight of 856.95 g/mol, XLogP of 16.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline is sourced from PubChem (CID 121401702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).