2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine

C54H40N2 — CID 167282117

About 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine

2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine (PubChem CID 167282117) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
• PubChem CID: 167282117
• Molecular Formula: C54H40N2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.32
• IUPAC Name: 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine
• SMILES: C1=CC(c2ccccn2)CC(c2c3ccccc3c(-c3cccc(-c4ccccn4)c3)c3ccc(C4=CC(c5ccccc5)CC(c5ccccc5)=C4)cc23)=C1
• InChI: InChI=1S/C54H40N2/c1-3-15-37(16-4-1)44-33-45(38-17-5-2-6-18-38)35-46(34-44)39-27-28-49-50(36-39)54(43-22-14-20-41(32-43)52-26-10-12-30-56-52)48-24-8-7-23-47(48)53(49)42-21-13-19-40(31-42)51-25-9-11-29-55-51/h1-31,34-36,41,44H,32-33H2
• InChIKey: BLZRHUDGMSUGEQ-UHFFFAOYSA-N
• XLogP: 13.90
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	13.90
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-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?

The IUPAC name of 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine (CID 167282117) is 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine.

What is the SMILES notation for 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?

The canonical SMILES for 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine is C1=CC(c2ccccn2)CC(c2c3ccccc3c(-c3cccc(-c4ccccn4)c3)c3ccc(C4=CC(c5ccccc5)CC(c5ccccc5)=C4)cc23)=C1.

What is the InChIKey of 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?

The InChIKey is BLZRHUDGMSUGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-3-15-37(16-4-1)44-33-45(38-17-5-2-6-18-38)35-46(34-44)39-27-28-49-50(36-39)54(43-22-14-20-41(32-43)52-26-10-12-30-56-52)48-24-8-7-23-47(48)53(49)42-21-13-19-40(31-42)51-25-9-11-29-55-51/h1-31,34-36,41,44H,32-33H2.

What are the key properties of 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine?

2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine has a molecular weight of 716.93 g/mol, XLogP of 13.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-10-(5-pyridin-2-ylcyclohexa-1,3-dien-1-yl)anthracen-9-yl]phenyl]pyridine is sourced from PubChem (CID 167282117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).