9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile

C38H27N3S — CID 163537216

IUPAC9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2Sc2cccc(C#N)c21
InChIInChI=1S/C38H27N3S/c1-38(2)31-21-20-29(22-35(31)42-34-15-9-14-30(24-39)36(34)38)37-40-32(27-12-7-4-8-13-27)23-33(41-37)28-18-16-26(17-19-28)25-10-5-3-6-11-25/h3-23H,1-2H3
InChIKeyDXZZDGYRCQGJSM-UHFFFAOYSA-N
MW557.72 g/mol
LogP9.81
Rot. Bonds4

About 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile

9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile (PubChem CID 163537216) has the molecular formula C38H27N3S and a molecular weight of 557.72 g/mol. Its IUPAC name is 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
PubChem CID163537216
Molecular FormulaC38H27N3S
Molecular Weight557.72 g/mol
Exact Mass557.19
IUPAC Name9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2Sc2cccc(C#N)c21
InChIInChI=1S/C38H27N3S/c1-38(2)31-21-20-29(22-35(31)42-34-15-9-14-30(24-39)36(34)38)37-40-32(27-12-7-4-8-13-27)23-33(41-37)28-18-16-26(17-19-28)25-10-5-3-6-11-25/h3-23H,1-2H3
InChIKeyDXZZDGYRCQGJSM-UHFFFAOYSA-N
XLogP9.81
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
CID 163919051
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
9,9-dimethyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]thioxanthene-1-carbonitrile
CID 163887894
9,9-dimethyl-2-[3-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]thioxanthene-3-carbonitrile
CID 163965027
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163723594
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
CID 166796610
4,6-bis(4-phenylphenyl)-2-[6'-[3-[4-(6-phenyl-2-spiro[fluorene-9,9'-thioxanthene]-2'-ylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]pyrimidine
CID 166737876
2-(9,9-dimethylthioxanthen-3-yl)-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163972288
2-[3-[3-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 163905139
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile?
The IUPAC name of 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile (CID 163537216) is 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile?
The canonical SMILES for 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile is CC1(C)c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5ccccc5)cc4)n3)cc2Sc2cccc(C#N)c21.
What is the InChIKey of 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile?
The InChIKey is DXZZDGYRCQGJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3S/c1-38(2)31-21-20-29(22-35(31)42-34-15-9-14-30(24-39)36(34)38)37-40-32(27-12-7-4-8-13-27)23-33(41-37)28-18-16-26(17-19-28)25-10-5-3-6-11-25/h3-23H,1-2H3.
What are the key properties of 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile?
9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile has a molecular weight of 557.72 g/mol, XLogP of 9.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile is sourced from PubChem (CID 163537216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).