4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile

C52H32N4 — CID 167057072

About 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile

4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile (PubChem CID 167057072) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
• PubChem CID: 167057072
• Molecular Formula: C52H32N4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.26
• IUPAC Name: 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C52H32N4/c53-33-34-22-24-37(25-23-34)46-31-48-45-21-10-8-19-43(45)47(32-49(48)44-20-9-7-18-42(44)46)40-16-11-17-41(30-40)52-55-50(38-14-5-2-6-15-38)54-51(56-52)39-28-26-36(27-29-39)35-12-3-1-4-13-35/h1-32H
• InChIKey: JCJFRUCRLMPJES-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile?

The IUPAC name of 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile (CID 167057072) is 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile.

What is the SMILES notation for 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile?

The canonical SMILES for 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile is N#Cc1ccc(-c2cc3c4ccccc4c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3c3ccccc23)cc1.

What is the InChIKey of 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile?

The InChIKey is JCJFRUCRLMPJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c53-33-34-22-24-37(25-23-34)46-31-48-45-21-10-8-19-43(45)47(32-49(48)44-20-9-7-18-42(44)46)40-16-11-17-41(30-40)52-55-50(38-14-5-2-6-15-38)54-51(56-52)39-28-26-36(27-29-39)35-12-3-1-4-13-35/h1-32H.

What are the key properties of 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile?

4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile has a molecular weight of 712.86 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]chrysen-6-yl]benzonitrile is sourced from PubChem (CID 167057072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).