3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine

C63H41N — CID 139394574

About 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine

3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine (PubChem CID 139394574) has the molecular formula C63H41N and a molecular weight of 812.03 g/mol. Its IUPAC name is 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine
• PubChem CID: 139394574
• Molecular Formula: C63H41N
• Molecular Weight: 812.03 g/mol
• Exact Mass: 811.32
• IUPAC Name: 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cc5cccc6c(-c7cccc(-c8cccnc8)c7)cc7cccc4c7c56)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1
• InChI: InChI=1S/C63H41N/c1-5-18-42(19-6-1)57-40-58(60(44-22-9-3-10-23-44)63(45-24-11-4-12-25-45)59(57)43-20-7-2-8-21-43)49-29-14-28-48(37-49)56-39-51-31-15-33-53-55(38-50-30-16-34-54(56)62(50)61(51)53)47-27-13-26-46(36-47)52-32-17-35-64-41-52/h1-41H
• InChIKey: RQECZRRDXGBNME-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.03
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine?

The IUPAC name of 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine (CID 139394574) is 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine.

What is the SMILES notation for 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine?

The canonical SMILES for 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine is c1ccc(-c2cc(-c3cccc(-c4cc5cccc6c(-c7cccc(-c8cccnc8)c7)cc7cccc4c7c56)c3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)cc1.

What is the InChIKey of 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine?

The InChIKey is RQECZRRDXGBNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N/c1-5-18-42(19-6-1)57-40-58(60(44-22-9-3-10-23-44)63(45-24-11-4-12-25-45)59(57)43-20-7-2-8-21-43)49-29-14-28-48(37-49)56-39-51-31-15-33-53-55(38-50-30-16-34-54(56)62(50)61(51)53)47-27-13-26-46(36-47)52-32-17-35-64-41-52/h1-41H.

What are the key properties of 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine?

3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine has a molecular weight of 812.03 g/mol, XLogP of 17.32, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-[3-(2,3,4,5-tetraphenylphenyl)phenyl]pyren-4-yl]phenyl]pyridine is sourced from PubChem (CID 139394574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).