4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C44H28N2O — CID 164937044

About 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 164937044) has the molecular formula C44H28N2O and a molecular weight of 605.75 g/mol. Its IUPAC name is 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• PubChem CID: 164937044
• Molecular Formula: C44H28N2O
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.25
• IUPAC Name: 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)ccc2O3)c([2H])c1[2H]
• InChI: InChI=1S/C44H28N2O/c1-4-11-29(12-5-1)30-19-21-32(22-20-30)39-28-40(46-44(45-39)33-15-8-3-9-16-33)34-23-25-41-38(27-34)37-18-10-17-36-35(31-13-6-2-7-14-31)24-26-42(47-41)43(36)37/h1-28H/i2D,6D,7D,13D,14D
• InChIKey: JXGVJCPOVLBHCZ-RJAYAXDZSA-N
• XLogP: 11.74
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The IUPAC name of 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 164937044) is 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

What is the SMILES notation for 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The canonical SMILES for 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)ccc2O3)c([2H])c1[2H].

What is the InChIKey of 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

The InChIKey is JXGVJCPOVLBHCZ-RJAYAXDZSA-N. The full InChI is InChI=1S/C44H28N2O/c1-4-11-29(12-5-1)30-19-21-32(22-20-30)39-28-40(46-44(45-39)33-15-8-3-9-16-33)34-23-25-41-38(27-34)37-18-10-17-36-35(31-13-6-2-7-14-31)24-26-42(47-41)43(36)37/h1-28H/i2D,6D,7D,13D,14D.

What are the key properties of 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?

4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 605.75 g/mol, XLogP of 11.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 164937044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).