4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

C44H23F3N6 — CID 164998926

About 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile

4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (PubChem CID 164998926) has the molecular formula C44H23F3N6 and a molecular weight of 692.70 g/mol. Its IUPAC name is 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• PubChem CID: 164998926
• Molecular Formula: C44H23F3N6
• Molecular Weight: 692.70 g/mol
• Exact Mass: 692.19
• IUPAC Name: 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc3c([N+]#[C-])cc4c(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C44H23F3N6/c1-25-20-31(22-32(21-25)44(45,46)47)27-12-14-28(15-13-27)39-35-23-37(50-3)42-43(38(35)34-6-4-5-7-36(34)51-39)53-41(29-10-8-26(24-48)9-11-29)40(52-42)30-16-18-33(49-2)19-17-30/h4-23H,1H3
• InChIKey: NUHYBELHJSJQEW-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 71.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.70
LogP ≤ 5	12.30
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile?

The IUPAC name of 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile (CID 164998926) is 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is [C-]#[N+]c1ccc(-c2nc3c([N+]#[C-])cc4c(-c5ccc(-c6cc(C)cc(C(F)(F)F)c6)cc5)nc5ccccc5c4c3nc2-c2ccc(C#N)cc2)cc1.

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

The InChIKey is NUHYBELHJSJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23F3N6/c1-25-20-31(22-32(21-25)44(45,46)47)27-12-14-28(15-13-27)39-35-23-37(50-3)42-43(38(35)34-6-4-5-7-36(34)51-39)53-41(29-10-8-26(24-48)9-11-29)40(52-42)30-16-18-33(49-2)19-17-30/h4-23H,1H3.

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

4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile has a molecular weight of 692.70 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-isocyano-3-(4-isocyanophenyl)-7-[4-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]pyrazino[2,3-k]phenanthridin-2-yl]benzonitrile is sourced from PubChem (CID 164998926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).