2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine

C49H34N2 — CID 134218966

About 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine

2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine (PubChem CID 134218966) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine.

Molecular Properties

• Compound Name: 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine
• PubChem CID: 134218966
• Molecular Formula: C49H34N2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.27
• IUPAC Name: 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine
• SMILES: C1=CC(c2c3ccccc3c(-c3ccc(-c4ccccc4)nc3)c3ccc(-c4ccc(-c5ccccc5)nc4)cc23)=CCC=C1c1ccccc1
• InChI: InChI=1S/C49H34N2/c1-4-13-34(14-5-1)35-19-12-20-38(24-23-35)48-42-21-10-11-22-43(42)49(41-27-30-47(51-33-41)37-17-8-3-9-18-37)44-28-25-39(31-45(44)48)40-26-29-46(50-32-40)36-15-6-2-7-16-36/h1-11,13-33H,12H2
• InChIKey: DENOTUJGRRIYJZ-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine?

The IUPAC name of 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine (CID 134218966) is 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine.

What is the SMILES notation for 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine?

The canonical SMILES for 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine is C1=CC(c2c3ccccc3c(-c3ccc(-c4ccccc4)nc3)c3ccc(-c4ccc(-c5ccccc5)nc4)cc23)=CCC=C1c1ccccc1.

What is the InChIKey of 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine?

The InChIKey is DENOTUJGRRIYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-4-13-34(14-5-1)35-19-12-20-38(24-23-35)48-42-21-10-11-22-43(42)49(41-27-30-47(51-33-41)37-17-8-3-9-18-37)44-28-25-39(31-45(44)48)40-26-29-46(50-32-40)36-15-6-2-7-16-36/h1-11,13-33H,12H2.

What are the key properties of 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine?

2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine has a molecular weight of 650.83 g/mol, XLogP of 12.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-[9-(5-phenylcyclohepta-1,4,6-trien-1-yl)-10-(6-phenyl-3-pyridinyl)anthracen-2-yl]pyridine is sourced from PubChem (CID 134218966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).