2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C94H62N6 — CID 160517437

About 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 160517437) has the molecular formula C94H62N6 and a molecular weight of 1275.57 g/mol. Its IUPAC name is 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 160517437
• Molecular Formula: C94H62N6
• Molecular Weight: 1275.57 g/mol
• Exact Mass: 1274.50
• IUPAC Name: 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1.c1cncc(-c2ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)cc2)c1
• InChI: InChI=1S/2C47H31N3/c1-3-13-41-33(8-1)10-5-15-43(41)35-19-25-38(26-20-35)46-30-45(37-23-17-32(18-24-37)40-12-7-29-48-31-40)49-47(50-46)39-27-21-36(22-28-39)44-16-6-11-34-9-2-4-14-42(34)44;1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h2*1-31H
• InChIKey: QTVJNJQKKHQIKE-UHFFFAOYSA-N
• XLogP: 24.36
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1275.57
LogP ≤ 5	24.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 160517437) is 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)n3)cc2)cc1.c1cncc(-c2ccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccc(-c5cccc6ccccc56)cc4)n3)cc2)c1.

What is the InChIKey of 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is QTVJNJQKKHQIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H31N3/c1-3-13-41-33(8-1)10-5-15-43(41)35-19-25-38(26-20-35)46-30-45(37-23-17-32(18-24-37)40-12-7-29-48-31-40)49-47(50-46)39-27-21-36(22-28-39)44-16-6-11-34-9-2-4-14-42(34)44;1-2-9-32(10-3-1)33-18-26-38(27-19-33)47-49-45(36-22-16-34(17-23-36)40-12-8-28-48-31-40)30-46(50-47)37-24-20-35(21-25-37)44-29-39-11-4-5-13-41(39)42-14-6-7-15-43(42)44/h2*1-31H.

What are the key properties of 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 1275.57 g/mol, XLogP of 24.36, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 160517437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).