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

C79H34F5N13 — CID 164994853

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

4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 164994853) has the molecular formula C79H34F5N13 and a molecular weight of 1260.22 g/mol. Its IUPAC name is 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• PubChem CID: 164994853
• Molecular Formula: C79H34F5N13
• Molecular Weight: 1260.22 g/mol
• Exact Mass: 1259.30
• IUPAC Name: 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccc(-c6c(F)c(F)c(F)c(F)c6F)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccc([N+]#[C-])cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C42H17F5N6.C37H17N7/c1-49-26-17-15-25(16-18-26)40-41(24-9-7-21(20-48)8-10-24)53-42-30(52-40)19-29(50-2)33-32(42)27-5-3-4-6-28(27)51-39(33)23-13-11-22(12-14-23)31-34(43)36(45)38(47)37(46)35(31)44;1-39-26-16-12-23(13-17-26)34-33-30(41-3)20-31-37(32(33)28-6-4-5-7-29(28)42-34)44-36(24-10-8-22(21-38)9-11-24)35(43-31)25-14-18-27(40-2)19-15-25/h3-19H;4-20H
• InChIKey: HKEGHUYFOHBMGN-UHFFFAOYSA-N
• XLogP: 21.52
• TPSA: 146.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.22
LogP ≤ 5	21.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The IUPAC name of 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 164994853) is 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccc(-c6c(F)c(F)c(F)c(F)c6F)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc3cc([N+]#[C-])c4c(-c5ccc([N+]#[C-])cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

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

The InChIKey is HKEGHUYFOHBMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H17F5N6.C37H17N7/c1-49-26-17-15-25(16-18-26)40-41(24-9-7-21(20-48)8-10-24)53-42-30(52-40)19-29(50-2)33-32(42)27-5-3-4-6-28(27)51-39(33)23-13-11-22(12-14-23)31-34(43)36(45)38(47)37(46)35(31)44;1-39-26-16-12-23(13-17-26)34-33-30(41-3)20-31-37(32(33)28-6-4-5-7-29(28)42-34)44-36(24-10-8-22(21-38)9-11-24)35(43-31)25-14-18-27(40-2)19-15-25/h3-19H;4-20H.

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

4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 1260.22 g/mol, XLogP of 21.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-isocyano-3,7-bis(4-isocyanophenyl)pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile;4-[6-isocyano-3-(4-isocyanophenyl)-7-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 164994853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).