4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline

C71H43F3N4 — CID 121401704

About 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline

4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline (PubChem CID 121401704) has the molecular formula C71H43F3N4 and a molecular weight of 1009.15 g/mol. Its IUPAC name is 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline.

Molecular Properties

• Compound Name: 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
• PubChem CID: 121401704
• Molecular Formula: C71H43F3N4
• Molecular Weight: 1009.15 g/mol
• Exact Mass: 1008.34
• IUPAC Name: 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline
• SMILES: FC(F)(F)c1ccc2ccc(-c3nc(-c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)c4)c4ccc5ccccc5c4n3)cc2c1
• InChI: InChI=1S/C71H43F3N4/c72-71(73,74)55-31-25-46-23-24-53(37-54(46)38-55)70-75-68(59-32-26-47-17-10-11-22-58(47)69(59)76-70)52-18-12-21-57(39-52)78-66-34-28-49(45-15-6-2-7-16-45)41-61(66)63-43-51(30-36-67(63)78)50-29-35-65-62(42-50)60-40-48(44-13-4-1-5-14-44)27-33-64(60)77(65)56-19-8-3-9-20-56/h1-43H
• InChIKey: DQXIPNAAGIUHIW-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.15
LogP ≤ 5	19.48
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-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The IUPAC name of 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline (CID 121401704) is 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline.

What is the SMILES notation for 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The canonical SMILES for 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline is FC(F)(F)c1ccc2ccc(-c3nc(-c4cccc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccc8c(c7)c7cc(-c9ccccc9)ccc7n8-c7ccccc7)ccc65)c4)c4ccc5ccccc5c4n3)cc2c1.

What is the InChIKey of 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

The InChIKey is DQXIPNAAGIUHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43F3N4/c72-71(73,74)55-31-25-46-23-24-53(37-54(46)38-55)70-75-68(59-32-26-47-17-10-11-22-58(47)69(59)76-70)52-18-12-21-57(39-52)78-66-34-28-49(45-15-6-2-7-16-45)41-61(66)63-43-51(30-36-67(63)78)50-29-35-65-62(42-50)60-40-48(44-13-4-1-5-14-44)27-33-64(60)77(65)56-19-8-3-9-20-56/h1-43H.

What are the key properties of 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline?

4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline has a molecular weight of 1009.15 g/mol, XLogP of 19.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]phenyl]-2-[7-(trifluoromethyl)naphthalen-2-yl]benzo[h]quinazoline is sourced from PubChem (CID 121401704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).