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

C82H54N6 — CID 158785244

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-[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 (PubChem CID 158785244) has the molecular formula C82H54N6 and a molecular weight of 1128.41 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.

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
• PubChem CID: 158785244
• Molecular Formula: C82H54N6
• Molecular Weight: 1128.41 g/mol
• Exact Mass: 1127.47
• 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
• 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
• InChI: InChI=1S/C45H29N3.C37H25N3/c1-2-12-32-24-34(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/h1-29H;1-25H/i;1D,2D,3D,9D,10D
• InChIKey: IRPCLLJCJPHFMT-FGPHJWTISA-N
• XLogP: 21.03
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.41
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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?

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 (CID 158785244) 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.

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?

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 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.

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?

The InChIKey is IRPCLLJCJPHFMT-FGPHJWTISA-N. The full InChI is InChI=1S/C45H29N3.C37H25N3/c1-2-12-32-24-34(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/h1-29H;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-[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 has a molecular weight of 1128.41 g/mol, XLogP of 21.03, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 158785244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).