3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine

C47H34N2 — CID 137469049

About 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine

3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine (PubChem CID 137469049) has the molecular formula C47H34N2 and a molecular weight of 626.80 g/mol. Its IUPAC name is 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine
• PubChem CID: 137469049
• Molecular Formula: C47H34N2
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.27
• IUPAC Name: 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine
• SMILES: CC1C=CC=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1c1ccccc1-c1cc(-c2cccnc2)cc(-c2cccnc2)c1
• InChI: InChI=1S/C47H34N2/c1-31-11-8-20-39(32-21-22-44-42-17-4-3-15-40(42)41-16-5-6-18-43(41)46(44)28-32)47(31)45-19-7-2-14-38(45)37-26-35(33-12-9-23-48-29-33)25-36(27-37)34-13-10-24-49-30-34/h2-31,47H,1H3
• InChIKey: DZEWZPKQMYERCL-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine?

The IUPAC name of 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine (CID 137469049) is 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine.

What is the SMILES notation for 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine?

The canonical SMILES for 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine is CC1C=CC=C(c2ccc3c4ccccc4c4ccccc4c3c2)C1c1ccccc1-c1cc(-c2cccnc2)cc(-c2cccnc2)c1.

What is the InChIKey of 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine?

The InChIKey is DZEWZPKQMYERCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N2/c1-31-11-8-20-39(32-21-22-44-42-17-4-3-15-40(42)41-16-5-6-18-43(41)46(44)28-32)47(31)45-19-7-2-14-38(45)37-26-35(33-12-9-23-48-29-33)25-36(27-37)34-13-10-24-49-30-34/h2-31,47H,1H3.

What are the key properties of 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine?

3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine has a molecular weight of 626.80 g/mol, XLogP of 12.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-(6-methyl-2-triphenylen-2-ylcyclohexa-2,4-dien-1-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine is sourced from PubChem (CID 137469049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).