2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile

C186H114N14 — CID 158049523

About 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile

2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile (PubChem CID 158049523) has the molecular formula C186H114N14 and a molecular weight of 2545.06 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile
• PubChem CID: 158049523
• Molecular Formula: C186H114N14
• Molecular Weight: 2545.06 g/mol
• Exact Mass: 2542.94
• IUPAC Name: 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1.N#Cc1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccccc3-c3cccnc3)n2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)n3)c2)cc1
• InChI: InChI=1S/2C49H31N3.2C44H26N4/c1-2-7-32(8-3-1)40-11-5-12-41(29-40)49-51-45(35-18-14-33(15-19-35)42-13-6-28-50-31-42)30-46(52-49)36-20-16-34(17-21-36)43-26-24-39-23-22-37-9-4-10-38-25-27-44(43)48(39)47(37)38;1-2-6-32(7-3-1)41-10-5-11-42(30-41)49-51-45(36-16-12-33(13-17-36)34-26-28-50-29-27-34)31-46(52-49)37-18-14-35(15-19-37)43-24-22-40-21-20-38-8-4-9-39-23-25-44(43)48(40)47(38)39;45-26-28-9-11-34(12-10-28)44-47-40(25-41(48-44)36-7-2-6-35(24-36)37-8-3-23-46-27-37)30-15-13-29(14-16-30)38-21-19-33-18-17-31-4-1-5-32-20-22-39(38)43(33)42(31)32;45-26-28-10-12-34(13-11-28)44-47-40(25-41(48-44)38-9-2-1-8-36(38)35-7-4-24-46-27-35)30-16-14-29(15-17-30)37-22-20-33-19-18-31-5-3-6-32-21-23-39(37)43(33)42(31)32/h2*1-31H;2*1-25,27H
• InChIKey: FJHRKWLNXUYMCP-UHFFFAOYSA-N
• XLogP: 47.49
• TPSA: 202.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 200
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2545.06
LogP ≤ 5	47.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile (CID 158049523) is 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3cccc(-c4cccnc4)c3)n2)cc1.N#Cc1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)cc(-c3ccccc3-c3cccnc3)n2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)n3)c2)cc1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)n3)c2)cc1.

What is the InChIKey of 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile?

The InChIKey is FJHRKWLNXUYMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H31N3.2C44H26N4/c1-2-7-32(8-3-1)40-11-5-12-41(29-40)49-51-45(35-18-14-33(15-19-35)42-13-6-28-50-31-42)30-46(52-49)36-20-16-34(17-21-36)43-26-24-39-23-22-37-9-4-10-38-25-27-44(43)48(39)47(37)38;1-2-6-32(7-3-1)41-10-5-11-42(30-41)49-51-45(36-16-12-33(13-17-36)34-26-28-50-29-27-34)31-46(52-49)37-18-14-35(15-19-37)43-24-22-40-21-20-38-8-4-9-39-23-25-44(43)48(40)47(38)39;45-26-28-9-11-34(12-10-28)44-47-40(25-41(48-44)36-7-2-6-35(24-36)37-8-3-23-46-27-37)30-15-13-29(14-16-30)38-21-19-33-18-17-31-4-1-5-32-20-22-39(38)43(33)42(31)32;45-26-28-10-12-34(13-11-28)44-47-40(25-41(48-44)38-9-2-1-8-36(38)35-7-4-24-46-27-35)30-16-14-29(15-17-30)37-22-20-33-19-18-31-5-3-6-32-21-23-39(37)43(33)42(31)32/h2*1-31H;2*1-25,27H.

What are the key properties of 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile?

2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile has a molecular weight of 2545.06 g/mol, XLogP of 47.49, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 158049523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).