4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

C153H99N9 — CID 160657803

About 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline

4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 160657803) has the molecular formula C153H99N9 and a molecular weight of 2063.54 g/mol. Its IUPAC name is 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 160657803
• Molecular Formula: C153H99N9
• Molecular Weight: 2063.54 g/mol
• Exact Mass: 2061.80
• IUPAC Name: 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline
• SMILES: c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cncc5ccccc45)cc3)n2)c1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cncc6ccccc56)cc4)nc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)n3)cc2)cc1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cncc7ccccc67)cc5)n4)cc3)ccc2c1
• InChI: InChI=1S/3C51H33N3/c1-2-11-40-29-42(28-19-34(40)9-1)41-14-7-15-43(30-41)51-53-49(38-24-20-36(21-25-38)46-18-8-13-35-10-3-5-16-45(35)46)31-50(54-51)39-26-22-37(23-27-39)48-33-52-32-44-12-4-6-17-47(44)48;1-2-10-42-30-43(29-18-34(42)8-1)35-16-27-41(28-17-35)51-53-49(39-23-19-37(20-24-39)46-15-7-12-36-9-3-5-13-45(36)46)31-50(54-51)40-25-21-38(22-26-40)48-33-52-32-44-11-4-6-14-47(44)48;1-2-11-34(12-3-1)35-21-25-37(26-22-35)49-31-50(38-27-23-36(24-28-38)48-33-52-32-42-14-5-7-18-44(42)48)54-51(53-49)41-16-10-15-39(29-41)47-30-40-13-4-6-17-43(40)45-19-8-9-20-46(45)47/h3*1-33H
• InChIKey: RLGWMEZNLNNORY-UHFFFAOYSA-N
• XLogP: 40.00
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2063.54
LogP ≤ 5	40.00
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-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline (CID 160657803) is 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline.

What is the SMILES notation for 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The canonical SMILES for 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3ccc(-c4cccc5ccccc45)cc3)cc(-c3ccc(-c4cncc5ccccc45)cc3)n2)c1.c1ccc(-c2ccc(-c3cc(-c4ccc(-c5cncc6ccccc56)cc4)nc(-c4cccc(-c5cc6ccccc6c6ccccc56)c4)n3)cc2)cc1.c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cncc7ccccc67)cc5)n4)cc3)ccc2c1.

What is the InChIKey of 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

The InChIKey is RLGWMEZNLNNORY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C51H33N3/c1-2-11-40-29-42(28-19-34(40)9-1)41-14-7-15-43(30-41)51-53-49(38-24-20-36(21-25-38)46-18-8-13-35-10-3-5-16-45(35)46)31-50(54-51)39-26-22-37(23-27-39)48-33-52-32-44-12-4-6-17-47(44)48;1-2-10-42-30-43(29-18-34(42)8-1)35-16-27-41(28-17-35)51-53-49(39-23-19-37(20-24-39)46-15-7-12-36-9-3-5-13-45(36)46)31-50(54-51)40-25-21-38(22-26-40)48-33-52-32-44-11-4-6-14-47(44)48;1-2-11-34(12-3-1)35-21-25-37(26-22-35)49-31-50(38-27-23-36(24-28-38)48-33-52-32-42-14-5-7-18-44(42)48)54-51(53-49)41-16-10-15-39(29-41)47-30-40-13-4-6-17-43(40)45-19-8-9-20-46(45)47/h3*1-33H.

What are the key properties of 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline?

4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 2063.54 g/mol, XLogP of 40.00, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(3-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[6-(4-naphthalen-1-ylphenyl)-2-(4-naphthalen-2-ylphenyl)pyrimidin-4-yl]phenyl]isoquinoline;4-[4-[2-(3-phenanthren-9-ylphenyl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 160657803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).