4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine

C131H85N9 — CID 161010123

About 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine

4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine (PubChem CID 161010123) has the molecular formula C131H85N9 and a molecular weight of 1790.21 g/mol. Its IUPAC name is 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
• PubChem CID: 161010123
• Molecular Formula: C131H85N9
• Molecular Weight: 1790.21 g/mol
• Exact Mass: 1788.72
• IUPAC Name: 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3ccc(-c4ccc5ccccc5c4)cc3)n2)c([2H])c1[2H].c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3cccc4ccccc34)ncc2-c2cccc(-c3cncc4ccccc34)c2)c1.c1cncc(-c2cccc(-c3cnc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc3-c3ccc(-c4cccc5ccccc45)cc3)c2)c1
• InChI: InChI=1S/C49H31N3.C45H29N3.C37H25N3/c1-2-15-39-32(10-1)11-8-20-40(39)33-21-23-34(24-22-33)48-47(36-13-7-12-35(28-36)38-14-9-27-50-30-38)31-51-49(52-48)37-25-26-45-43-18-4-3-16-41(43)42-17-5-6-19-44(42)46(45)29-37;1-2-12-32-24-34(23-22-30(32)10-1)33-15-7-18-37(25-33)44-43(29-47-45(48-44)41-21-9-14-31-11-3-5-19-39(31)41)36-17-8-16-35(26-36)42-28-46-27-38-13-4-6-20-40(38)42;1-2-9-29(10-3-1)37-39-25-35(33-13-6-12-31(23-33)34-14-7-21-38-24-34)36(40-37)28-18-15-27(16-19-28)32-20-17-26-8-4-5-11-30(26)22-32/h1-31H;1-29H;1-25H/i;;1D,2D,3D,9D,10D
• InChIKey: TXAHPYXCMXLFBJ-GBPDBNJPSA-N
• XLogP: 33.85
• TPSA: 116.01 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1790.21
LogP ≤ 5	33.85
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-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine (CID 161010123) is 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine.

What is the SMILES notation for 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?

The canonical SMILES for 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine is [2H]c1c([2H])c([2H])c(-c2ncc(-c3cccc(-c4cccnc4)c3)c(-c3ccc(-c4ccc5ccccc5c4)cc3)n2)c([2H])c1[2H].c1cc(-c2ccc3ccccc3c2)cc(-c2nc(-c3cccc4ccccc34)ncc2-c2cccc(-c3cncc4ccccc34)c2)c1.c1cncc(-c2cccc(-c3cnc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc3-c3ccc(-c4cccc5ccccc45)cc3)c2)c1.

What is the InChIKey of 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?

The InChIKey is TXAHPYXCMXLFBJ-GBPDBNJPSA-N. The full InChI is InChI=1S/C49H31N3.C45H29N3.C37H25N3/c1-2-15-39-32(10-1)11-8-20-40(39)33-21-23-34(24-22-33)48-47(36-13-7-12-35(28-36)38-14-9-27-50-30-38)31-51-49(52-48)37-25-26-45-43-18-4-3-16-41(43)42-17-5-6-19-44(42)46(45)29-37;1-2-12-32-24-34(23-22-30(32)10-1)33-15-7-18-37(25-33)44-43(29-47-45(48-44)41-21-9-14-31-11-3-5-19-39(31)41)36-17-8-16-35(26-36)42-28-46-27-38-13-4-6-20-40(38)42;1-2-9-29(10-3-1)37-39-25-35(33-13-6-12-31(23-33)34-14-7-21-38-24-34)36(40-37)28-18-15-27(16-19-28)32-20-17-26-8-4-5-11-30(26)22-32/h1-31H;1-29H;1-25H/i;;1D,2D,3D,9D,10D.

What are the key properties of 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine?

4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine has a molecular weight of 1790.21 g/mol, XLogP of 33.85, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-naphthalen-1-yl-4-(3-naphthalen-2-ylphenyl)pyrimidin-5-yl]phenyl]isoquinoline;4-(4-naphthalen-2-ylphenyl)-2-(2,3,4,5,6-pentadeuteriophenyl)-5-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-naphthalen-1-ylphenyl)-5-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 161010123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).