4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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

C137H85N9 — CID 160580217

About 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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

4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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 160580217) has the molecular formula C137H85N9 and a molecular weight of 1857.25 g/mol. Its IUPAC name is 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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.

Molecular Properties

• Compound Name: 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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: 160580217
• Molecular Formula: C137H85N9
• Molecular Weight: 1857.25 g/mol
• Exact Mass: 1855.69
• IUPAC Name: 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)n3)cc2)nc1.c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)ncc2c1
• InChI: InChI=1S/2C47H29N3.C43H27N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43;1-2-14-35-29-48-44(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;1-3-13-32-30(11-1)25-38(36-17-7-5-15-34(32)36)41-27-42(39-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)39)46-43(45-41)29-22-20-28(21-23-29)40-19-9-10-24-44-40/h2*1-29H;1-27H
• InChIKey: RBRJXAWNSAGMSO-UHFFFAOYSA-N
• XLogP: 35.76
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1857.25
LogP ≤ 5	35.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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?

The IUPAC name of 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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 (CID 160580217) is 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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.

What is the SMILES notation for 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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?

The canonical SMILES for 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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 is c1ccc(-c2ccc(-c3nc(-c4cc5ccccc5c5ccccc45)cc(-c4cc5ccccc5c5ccccc45)n3)cc2)nc1.c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)nccc2c1.c1ccc2cc(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)n4)cc3)ncc2c1.

What is the InChIKey of 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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?

The InChIKey is RBRJXAWNSAGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H29N3.C43H27N3/c1-6-16-37-30(11-1)25-26-48-46(37)31-21-23-32(24-22-31)47-49-44(42-27-33-12-2-4-14-35(33)38-17-7-9-19-40(38)42)29-45(50-47)43-28-34-13-3-5-15-36(34)39-18-8-10-20-41(39)43;1-2-14-35-29-48-44(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;1-3-13-32-30(11-1)25-38(36-17-7-5-15-34(32)36)41-27-42(39-26-31-12-2-4-14-33(31)35-16-6-8-18-37(35)39)46-43(45-41)29-22-20-28(21-23-29)40-19-9-10-24-44-40/h2*1-29H;1-27H.

What are the key properties of 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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?

4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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 1857.25 g/mol, XLogP of 35.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-di(phenanthren-9-yl)-2-(4-pyridin-2-ylphenyl)pyrimidine;1-[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 is sourced from PubChem (CID 160580217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).