2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine

C54H40N2 — CID 146232865

About 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine

2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine (PubChem CID 146232865) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine
• PubChem CID: 146232865
• Molecular Formula: C54H40N2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.32
• IUPAC Name: 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine
• SMILES: C1=CN=C(C2=CC=C(c3c4ccccc4c(-c4ccc(-c5ccccn5)cc4)c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc34)CC2)CC1
• InChI: InChI=1S/C54H40N2/c1-3-13-37(14-4-1)44-33-45(38-15-5-2-6-16-38)35-46(34-44)43-29-30-49-50(36-43)54(42-27-23-40(24-28-42)52-20-10-12-32-56-52)48-18-8-7-17-47(48)53(49)41-25-21-39(22-26-41)51-19-9-11-31-55-51/h1-9,11-19,21-23,25-27,29-36H,10,20,24,28H2
• InChIKey: AIWSEVAZIRNWRB-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 25.25 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	14.58
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-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine?

The IUPAC name of 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine (CID 146232865) is 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine.

What is the SMILES notation for 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine?

The canonical SMILES for 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine is C1=CN=C(C2=CC=C(c3c4ccccc4c(-c4ccc(-c5ccccn5)cc4)c4ccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc34)CC2)CC1.

What is the InChIKey of 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine?

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

What are the key properties of 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine?

2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine has a molecular weight of 716.93 g/mol, XLogP of 14.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-[4-(3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]-3-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]pyridine is sourced from PubChem (CID 146232865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).