2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine

C42H28N2 — CID 171469871

IUPAC2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine
SMILES[2H]c1c([2H])c([2H])c2c(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6cccc7ccccc67)cc5)c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C42H28N2/c1-2-13-33(14-3-1)40-28-41(44-42(43-40)39-22-10-16-31-12-5-7-20-38(31)39)35-18-8-17-34(27-35)29-23-25-32(26-24-29)37-21-9-15-30-11-4-6-19-36(30)37/h1-28H/i5D,7D,10D,12D,16D,20D,22D
InChIKeyAUTMFOOORXLZNA-CEDJQCPQSA-N
MW567.74 g/mol
LogP11.12
Rot. Bonds5

About 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine

2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine (PubChem CID 171469871) has the molecular formula C42H28N2 and a molecular weight of 567.74 g/mol. Its IUPAC name is 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine
PubChem CID171469871
Molecular FormulaC42H28N2
Molecular Weight567.74 g/mol
Exact Mass567.27
IUPAC Name2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine
SMILES[2H]c1c([2H])c([2H])c2c(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6cccc7ccccc67)cc5)c4)n3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C42H28N2/c1-2-13-33(14-3-1)40-28-41(44-42(43-40)39-22-10-16-31-12-5-7-20-38(31)39)35-18-8-17-34(27-35)29-23-25-32(26-24-29)37-21-9-15-30-11-4-6-19-36(30)37/h1-28H/i5D,7D,10D,12D,16D,20D,22D
InChIKeyAUTMFOOORXLZNA-CEDJQCPQSA-N
XLogP11.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.74
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 171469883
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-4-(5-naphthalen-1-ylnaphthalen-1-yl)-6-[3-(4-naphthalen-1-ylphenyl)phenyl]-1,3,5-triazine
CID 171439436
2-naphthalen-1-yl-4-(3-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465785
2-naphthalen-1-yl-4-(2,3,4,5,6,7,8,9,10-nonadeuteriophenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598345
2-[3-(6-dibenzothiophen-1-ylnaphthalen-2-yl)phenyl]-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-(3-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 171731289
2-[3-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-4-(4-phenylnaphthalen-1-yl)-6-(2,3,4,5-tetradeuterio-6-phenylphenyl)-1,3,5-triazine
CID 169040045
2-naphthalen-1-yl-4,6-bis(4-naphthalen-1-ylphenyl)pyrimidine
CID 129265535
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenylnaphthalen-1-yl)anthracene;1,2,3,4,5,6,7,8-octadeuterio-9-(5-phenylnaphthalen-1-yl)-10-(3-phenylphenyl)anthracene
CID 167665462
4-naphthalen-1-yl-6-(4-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 159653771
4-(4-naphthalen-1-ylphenyl)-6-(7-phenylphenanthren-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 168844850
4-(3,5-diphenylphenyl)-2-methyl-6-(4-naphthalen-1-ylphenyl)pyrimidine;2-methyl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)pyrimidine;2-methyl-4-(4-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 161366762
4-[3-[5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2,6-diphenylpyrimidine
CID 121338959

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine?
The IUPAC name of 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine (CID 171469871) is 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine.
What is the SMILES notation for 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine?
The canonical SMILES for 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine is [2H]c1c([2H])c([2H])c2c(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc(-c6cccc7ccccc67)cc5)c4)n3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine?
The InChIKey is AUTMFOOORXLZNA-CEDJQCPQSA-N. The full InChI is InChI=1S/C42H28N2/c1-2-13-33(14-3-1)40-28-41(44-42(43-40)39-22-10-16-31-12-5-7-20-38(31)39)35-18-8-17-34(27-35)29-23-25-32(26-24-29)37-21-9-15-30-11-4-6-19-36(30)37/h1-28H/i5D,7D,10D,12D,16D,20D,22D.
What are the key properties of 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine?
2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine has a molecular weight of 567.74 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-4-[3-(4-naphthalen-1-ylphenyl)phenyl]-6-phenylpyrimidine is sourced from PubChem (CID 171469871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).