5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile

C44H31N3O — CID 163862024

IUPAC5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2Oc2c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C44H31N3O/c1-44(2)37-19-11-18-35(42(37)48-41-25-20-29(28-45)26-38(41)44)31-23-21-30(22-24-31)34-16-9-10-17-36(34)40-27-39(32-12-5-3-6-13-32)46-43(47-40)33-14-7-4-8-15-33/h3-27H,1-2H3
InChIKeyPDJONPOAJGKDMO-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.11
Rot. Bonds5

About 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile

5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile (PubChem CID 163862024) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
PubChem CID163862024
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2Oc2c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C44H31N3O/c1-44(2)37-19-11-18-35(42(37)48-41-25-20-29(28-45)26-38(41)44)31-23-21-30(22-24-31)34-16-9-10-17-36(34)40-27-39(32-12-5-3-6-13-32)46-43(47-40)33-14-7-4-8-15-33/h3-27H,1-2H3
InChIKeyPDJONPOAJGKDMO-UHFFFAOYSA-N
XLogP11.11
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile 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

9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile
CID 163596368
4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-4'-yl)phenyl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 166995669
4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 159371573
9,9-dimethyl-7-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-2-carbonitrile
CID 162775748
7-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylfluorene-2-carbonitrile;methane
CID 160828918
3-[3-[4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]benzonitrile
CID 166995533
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575721
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile;4-[4-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 160882389
9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163897930
9,9-dimethyl-6-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluorene-2-carbonitrile
CID 166796504
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
4-[2-(8,8-dimethylindeno[1,2-a]oxanthren-4-yl)phenyl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 138575587

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile?
The IUPAC name of 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile (CID 163862024) is 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile.
What is the SMILES notation for 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile?
The canonical SMILES for 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile is CC1(C)c2cc(C#N)ccc2Oc2c(-c3ccc(-c4ccccc4-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile?
The InChIKey is PDJONPOAJGKDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-44(2)37-19-11-18-35(42(37)48-41-25-20-29(28-45)26-38(41)44)31-23-21-30(22-24-31)34-16-9-10-17-36(34)40-27-39(32-12-5-3-6-13-32)46-43(47-40)33-14-7-4-8-15-33/h3-27H,1-2H3.
What are the key properties of 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile?
5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile has a molecular weight of 617.75 g/mol, XLogP of 11.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile is sourced from PubChem (CID 163862024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).