2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile

C42H19F3N6 — CID 164767970

About 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile

2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile (PubChem CID 164767970) has the molecular formula C42H19F3N6 and a molecular weight of 664.65 g/mol. Its IUPAC name is 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile.

Molecular Properties

• Compound Name: 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
• PubChem CID: 164767970
• Molecular Formula: C42H19F3N6
• Molecular Weight: 664.65 g/mol
• Exact Mass: 664.16
• IUPAC Name: 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3cc(C#N)c4c5ccccc5nc(-c5ccccc5-c5cc(F)c(F)c(F)c5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1
• InChI: InChI=1S/C42H19F3N6/c1-47-27-15-11-23(12-16-27)39-40(24-13-17-28(48-2)18-14-24)51-42-35(50-39)21-26(22-46)36-31-9-5-6-10-34(31)49-41(37(36)42)30-8-4-3-7-29(30)25-19-32(43)38(45)33(44)20-25/h3-21H
• InChIKey: MHZCJIWPMLWIJW-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 71.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.65
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

The IUPAC name of 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile (CID 164767970) is 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile.

What is the SMILES notation for 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

The canonical SMILES for 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile is [C-]#[N+]c1ccc(-c2nc3cc(C#N)c4c5ccccc5nc(-c5ccccc5-c5cc(F)c(F)c(F)c5)c4c3nc2-c2ccc([N+]#[C-])cc2)cc1.

What is the InChIKey of 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

The InChIKey is MHZCJIWPMLWIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H19F3N6/c1-47-27-15-11-23(12-16-27)39-40(24-13-17-28(48-2)18-14-24)51-42-35(50-39)21-26(22-46)36-31-9-5-6-10-34(31)49-41(37(36)42)30-8-4-3-7-29(30)25-19-32(43)38(45)33(44)20-25/h3-21H.

What are the key properties of 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile?

2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile has a molecular weight of 664.65 g/mol, XLogP of 11.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis(4-isocyanophenyl)-5-[2-(3,4,5-trifluorophenyl)phenyl]pyrazino[2,3-i]phenanthridine-11-carbonitrile is sourced from PubChem (CID 164767970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).