2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile

C41H25N3O — CID 171461512

IUPAC2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3cc(-c4c([2H])c([2H])c([2H])c(C#N)c4[2H])nc(-c4cccc(-c5ccc6c(c5)oc5ccccc56)c4)n3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C41H25N3O/c42-26-27-8-6-12-33(22-27)38-25-37(30-18-16-29(17-19-30)28-9-2-1-3-10-28)43-41(44-38)34-13-7-11-31(23-34)32-20-21-36-35-14-4-5-15-39(35)45-40(36)24-32/h1-25H/i1D,2D,3D,6D,8D,9D,10D,12D,16D,17D,18D,19D,22D
InChIKeyQKCUFNLIJQDNOL-RLMHYZJASA-N
MW588.75 g/mol
LogP10.58
Rot. Bonds5

About 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile

2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile (PubChem CID 171461512) has the molecular formula C41H25N3O and a molecular weight of 588.75 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile
PubChem CID171461512
Molecular FormulaC41H25N3O
Molecular Weight588.75 g/mol
Exact Mass588.28
IUPAC Name2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3cc(-c4c([2H])c([2H])c([2H])c(C#N)c4[2H])nc(-c4cccc(-c5ccc6c(c5)oc5ccccc56)c4)n3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C41H25N3O/c42-26-27-8-6-12-33(22-27)38-25-37(30-18-16-29(17-19-30)28-9-2-1-3-10-28)43-41(44-38)34-13-7-11-31(23-34)32-20-21-36-35-14-4-5-15-39(35)45-40(36)24-32/h1-25H/i1D,2D,3D,6D,8D,9D,10D,12D,16D,17D,18D,19D,22D
InChIKeyQKCUFNLIJQDNOL-RLMHYZJASA-N
XLogP10.58
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile with MolForge

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Related Compounds

2-dibenzofuran-3-yl-4-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)pyrimidine
CID 153287714
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
1,2,3,4,5,6,7,8-octadeuterio-9-[4-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]carbazole
CID 177267896
2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168770032
1,2,3,4,5,6,7-heptadeuterio-8-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazole
CID 172520064
2-dibenzofuran-3-yl-4-(3-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850239
2-dibenzofuran-3-yl-4-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 138625830
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 171583122
2-dibenzofuran-4-yl-4-[6-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 168770330
2-dibenzofuran-3-yl-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 138625817
2-(4-dibenzofuran-3-ylphenyl)-4-phenyl-6-[3-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425264

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile (CID 171461512) is 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3cc(-c4c([2H])c([2H])c([2H])c(C#N)c4[2H])nc(-c4cccc(-c5ccc6c(c5)oc5ccccc56)c4)n3)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is QKCUFNLIJQDNOL-RLMHYZJASA-N. The full InChI is InChI=1S/C41H25N3O/c42-26-27-8-6-12-33(22-27)38-25-37(30-18-16-29(17-19-30)28-9-2-1-3-10-28)43-41(44-38)34-13-7-11-31(23-34)32-20-21-36-35-14-4-5-15-39(35)45-40(36)24-32/h1-25H/i1D,2D,3D,6D,8D,9D,10D,12D,16D,17D,18D,19D,22D.
What are the key properties of 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile?
2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 588.75 g/mol, XLogP of 10.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetradeuterio-5-[2-(3-dibenzofuran-3-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 171461512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).