3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

C89H44F5N11 — CID 165030114

About 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 165030114) has the molecular formula C89H44F5N11 and a molecular weight of 1362.40 g/mol. Its IUPAC name is 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• PubChem CID: 165030114
• Molecular Formula: C89H44F5N11
• Molecular Weight: 1362.40 g/mol
• Exact Mass: 1361.37
• IUPAC Name: 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3c(-c4ccccc4)cc4c(-c5cccc(-c6c(F)c(F)c(F)c(F)c6F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3c(-c4ccccc4)cc4c(-c5cccc(C#N)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C47H22F5N5.C42H22N6/c1-54-31-20-18-28(19-21-31)44-45(27-16-14-25(24-53)15-17-27)57-47-37-32-12-5-6-13-35(32)55-43(34(37)23-33(46(47)56-44)26-8-3-2-4-9-26)30-11-7-10-29(22-30)36-38(48)40(50)42(52)41(51)39(36)49;1-45-32-20-18-30(19-21-32)39-40(29-16-14-26(24-43)15-17-29)48-42-37-33-12-5-6-13-36(33)46-38(31-11-7-8-27(22-31)25-44)35(37)23-34(41(42)47-39)28-9-3-2-4-10-28/h2-23H;2-23H
• InChIKey: MNBBOGDVLJUJJD-UHFFFAOYSA-N
• XLogP: 23.08
• TPSA: 157.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1362.40
LogP ≤ 5	23.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The IUPAC name of 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 165030114) is 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

What is the SMILES notation for 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The canonical SMILES for 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3c(-c4ccccc4)cc4c(-c5cccc(-c6c(F)c(F)c(F)c(F)c6F)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3c(-c4ccccc4)cc4c(-c5cccc(C#N)c5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The InChIKey is MNBBOGDVLJUJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H22F5N5.C42H22N6/c1-54-31-20-18-28(19-21-31)44-45(27-16-14-25(24-53)15-17-27)57-47-37-32-12-5-6-13-35(32)55-43(34(37)23-33(46(47)56-44)26-8-3-2-4-9-26)30-11-7-10-29(22-30)36-38(48)40(50)42(52)41(51)39(36)49;1-45-32-20-18-30(19-21-32)39-40(29-16-14-26(24-43)15-17-29)48-42-37-33-12-5-6-13-36(33)46-38(31-11-7-8-27(22-31)25-44)35(37)23-34(41(42)47-39)28-9-3-2-4-10-28/h2-23H;2-23H.

What are the key properties of 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 1362.40 g/mol, XLogP of 23.08, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-cyanophenyl)-3-(4-isocyanophenyl)-5-phenylpyrazino[2,3-k]phenanthridin-7-yl]benzonitrile;4-[3-(4-isocyanophenyl)-7-[3-(2,3,4,5,6-pentafluorophenyl)phenyl]-5-phenylpyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 165030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).