5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile

C49H25N7 — CID 167063910

About 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile

5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile (PubChem CID 167063910) has the molecular formula C49H25N7 and a molecular weight of 711.79 g/mol. Its IUPAC name is 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile
• PubChem CID: 167063910
• Molecular Formula: C49H25N7
• Molecular Weight: 711.79 g/mol
• Exact Mass: 711.22
• IUPAC Name: 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5cccc(-c6cc(C#N)cc(C#N)c6)c5)c4c3nc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C49H25N7/c50-26-30-13-17-35(18-14-30)47-48(36-19-15-31(27-51)16-20-36)56-49-43(55-47)25-41(34-7-2-1-3-8-34)44-40-11-4-5-12-42(40)54-46(45(44)49)38-10-6-9-37(24-38)39-22-32(28-52)21-33(23-39)29-53/h1-25H
• InChIKey: OMYDELXMNBFYEQ-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 133.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.79
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile (CID 167063910) is 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile is N#Cc1ccc(-c2nc3cc(-c4ccccc4)c4c5ccccc5nc(-c5cccc(-c6cc(C#N)cc(C#N)c6)c5)c4c3nc2-c2ccc(C#N)cc2)cc1.

What is the InChIKey of 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile?

The InChIKey is OMYDELXMNBFYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H25N7/c50-26-30-13-17-35(18-14-30)47-48(36-19-15-31(27-51)16-20-36)56-49-43(55-47)25-41(34-7-2-1-3-8-34)44-40-11-4-5-12-42(40)54-46(45(44)49)38-10-6-9-37(24-38)39-22-32(28-52)21-33(23-39)29-53/h1-25H.

What are the key properties of 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile?

5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile has a molecular weight of 711.79 g/mol, XLogP of 11.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2,3-bis(4-cyanophenyl)-11-phenylpyrazino[2,3-i]phenanthridin-5-yl]phenyl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167063910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).