4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile

C49H25F6N5 — CID 167063890

About 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile

4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile (PubChem CID 167063890) has the molecular formula C49H25F6N5 and a molecular weight of 797.76 g/mol. Its IUPAC name is 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile
• PubChem CID: 167063890
• Molecular Formula: C49H25F6N5
• Molecular Weight: 797.76 g/mol
• Exact Mass: 797.20
• IUPAC Name: 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C49H25F6N5/c50-48(51,52)36-22-35(23-37(24-36)49(53,54)55)30-18-20-32(21-19-30)44-43-42(38-8-4-5-9-40(38)58-44)39(31-6-2-1-3-7-31)25-41-47(43)60-46(34-16-12-29(27-57)13-17-34)45(59-41)33-14-10-28(26-56)11-15-33/h1-25H
• InChIKey: ZCTVARIBSBESSR-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.76
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile?

The IUPAC name of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile (CID 167063890) is 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile.

What is the SMILES notation for 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile?

The canonical SMILES for 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile is N#Cc1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile?

The InChIKey is ZCTVARIBSBESSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25F6N5/c50-48(51,52)36-22-35(23-37(24-36)49(53,54)55)30-18-20-32(21-19-30)44-43-42(38-8-4-5-9-40(38)58-44)39(31-6-2-1-3-7-31)25-41-47(43)60-46(34-16-12-29(27-57)13-17-34)45(59-41)33-14-10-28(26-56)11-15-33/h1-25H.

What are the key properties of 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile?

4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile has a molecular weight of 797.76 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3-(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 167063890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).