2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine

C72H49N3 — CID 153458455

About 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine (PubChem CID 153458455) has the molecular formula C72H49N3 and a molecular weight of 956.21 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine
• PubChem CID: 153458455
• Molecular Formula: C72H49N3
• Molecular Weight: 956.21 g/mol
• Exact Mass: 955.39
• IUPAC Name: 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine
• SMILES: Cc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c(-c3ccc4c(ccc5ccccc54)c3)c2)nc1
• InChI: InChI=1S/C72H49N3/c1-48-24-39-72(75-47-48)56-36-38-68(69(46-56)55-35-37-66-54(42-55)34-29-49-14-2-3-15-60(49)66)67-21-9-8-20-65(67)59-44-57(63-18-6-4-16-61(63)50-25-30-52(31-26-50)70-22-10-12-40-73-70)43-58(45-59)64-19-7-5-17-62(64)51-27-32-53(33-28-51)71-23-11-13-41-74-71/h2-47H,1H3
• InChIKey: OVTPCRVOYOPFIH-UHFFFAOYSA-N
• XLogP: 19.16
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.21
LogP ≤ 5	19.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine?

The IUPAC name of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine (CID 153458455) is 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine.

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine is Cc1ccc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4)c3)c(-c3ccc4c(ccc5ccccc54)c3)c2)nc1.

What is the InChIKey of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine?

The InChIKey is OVTPCRVOYOPFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H49N3/c1-48-24-39-72(75-47-48)56-36-38-68(69(46-56)55-35-37-66-54(42-55)34-29-49-14-2-3-15-60(49)66)67-21-9-8-20-65(67)59-44-57(63-18-6-4-16-61(63)50-25-30-52(31-26-50)70-22-10-12-40-73-70)43-58(45-59)64-19-7-5-17-62(64)51-27-32-53(33-28-51)71-23-11-13-41-74-71/h2-47H,1H3.

What are the key properties of 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine?

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine has a molecular weight of 956.21 g/mol, XLogP of 19.16, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-phenanthren-2-ylphenyl]-5-methylpyridine is sourced from PubChem (CID 153458455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).