3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline

C47H29N3 — CID 90261775

About 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline

3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 90261775) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
• PubChem CID: 90261775
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline
• SMILES: c1ccc2cc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)ncc2c1
• InChI: InChI=1S/C47H29N3/c1-2-14-35-29-48-44(27-32(35)11-1)30-21-23-31(24-22-30)47-49-45(42-25-33-12-3-5-15-36(33)38-17-7-9-19-40(38)42)28-46(50-47)43-26-34-13-4-6-16-37(34)39-18-8-10-20-41(39)43/h1-29H
• InChIKey: MJDDTNMDAJLNJI-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.31
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-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?

The IUPAC name of 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline (CID 90261775) is 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline.

What is the SMILES notation for 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?

The canonical SMILES for 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline is c1ccc2cc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)ncc2c1.

What is the InChIKey of 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?

The InChIKey is MJDDTNMDAJLNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-14-35-29-48-44(27-32(35)11-1)30-21-23-31(24-22-30)47-49-45(42-25-33-12-3-5-15-36(33)38-17-7-9-19-40(38)42)28-46(50-47)43-26-34-13-4-6-16-37(34)39-18-8-10-20-41(39)43/h1-29H.

What are the key properties of 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline?

3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 635.77 g/mol, XLogP of 12.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 90261775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).