3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline

C53H35N3 — CID 166647639

About 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline

3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline (PubChem CID 166647639) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline
• PubChem CID: 166647639
• Molecular Formula: C53H35N3
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.28
• IUPAC Name: 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline
• SMILES: C1=CC(c2cc3ccccc3c3ccccc23)CC=C1c1cc(-c2cc3ccccc3c3ccccc23)nc(-c2ccc(-c3cnc4ccccc4c3)cc2)n1
• InChI: InChI=1S/C53H35N3/c1-4-14-42-38(11-1)30-48(46-18-8-6-16-44(42)46)35-23-25-36(26-24-35)51-32-52(49-31-39-12-2-5-15-43(39)45-17-7-9-19-47(45)49)56-53(55-51)37-27-21-34(22-28-37)41-29-40-13-3-10-20-50(40)54-33-41/h1-23,25-33,35H,24H2
• InChIKey: BGQNMGTVSOJPIY-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	13.77
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 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline?

The IUPAC name of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline (CID 166647639) is 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline.

What is the SMILES notation for 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline?

The canonical SMILES for 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline is C1=CC(c2cc3ccccc3c3ccccc23)CC=C1c1cc(-c2cc3ccccc3c3ccccc23)nc(-c2ccc(-c3cnc4ccccc4c3)cc2)n1.

What is the InChIKey of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline?

The InChIKey is BGQNMGTVSOJPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-4-14-42-38(11-1)30-48(46-18-8-6-16-44(42)46)35-23-25-36(26-24-35)51-32-52(49-31-39-12-2-5-15-43(39)45-17-7-9-19-47(45)49)56-53(55-51)37-27-21-34(22-28-37)41-29-40-13-3-10-20-50(40)54-33-41/h1-23,25-33,35H,24H2.

What are the key properties of 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline?

3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline has a molecular weight of 713.88 g/mol, XLogP of 13.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-phenanthren-9-yl-6-(4-phenanthren-9-ylcyclohexa-1,5-dien-1-yl)pyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 166647639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).