9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile

C44H31N3S — CID 163919051

IUPAC9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)ccc2Sc2cccc(C#N)c21
InChIInChI=1S/C44H31N3S/c1-44(2)37-26-34(23-24-40(37)48-41-18-10-17-36(28-45)42(41)44)30-19-21-31(22-20-30)38-27-39(47-43(46-38)32-13-7-4-8-14-32)35-16-9-15-33(25-35)29-11-5-3-6-12-29/h3-27H,1-2H3
InChIKeyQYVBYKCVCHBCKA-UHFFFAOYSA-N
MW633.82 g/mol
LogP11.47
Rot. Bonds5

About 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile

9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile (PubChem CID 163919051) has the molecular formula C44H31N3S and a molecular weight of 633.82 g/mol. Its IUPAC name is 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
PubChem CID163919051
Molecular FormulaC44H31N3S
Molecular Weight633.82 g/mol
Exact Mass633.22
IUPAC Name9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
SMILESCC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)ccc2Sc2cccc(C#N)c21
InChIInChI=1S/C44H31N3S/c1-44(2)37-26-34(23-24-40(37)48-41-18-10-17-36(28-45)42(41)44)30-19-21-31(22-20-30)38-27-39(47-43(46-38)32-13-7-4-8-14-32)35-16-9-15-33(25-35)29-11-5-3-6-12-29/h3-27H,1-2H3
InChIKeyQYVBYKCVCHBCKA-UHFFFAOYSA-N
XLogP11.47
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-dimethyl-6-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]thioxanthene-1-carbonitrile
CID 163537216
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163723594
2-[7'-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362606
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
2-[4-[6-(9,9-dimethylthioxanthen-3-yl)-2-phenylpyrimidin-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174264420
2,4-diphenyl-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 166738191
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
CID 166796610
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
2-[3-[4-(9,9-dimethylthioxanthen-3-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 163740436
4-[4-[3-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 167344597
2-(9,9-dimethylthioxanthen-4-yl)-4-phenyl-6-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-1,3,5-triazine
CID 174266172

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile (CID 163919051) is 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile is CC1(C)c2cc(-c3ccc(-c4cc(-c5cccc(-c6ccccc6)c5)nc(-c5ccccc5)n4)cc3)ccc2Sc2cccc(C#N)c21.
What is the InChIKey of 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile?
The InChIKey is QYVBYKCVCHBCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3S/c1-44(2)37-26-34(23-24-40(37)48-41-18-10-17-36(28-45)42(41)44)30-19-21-31(22-20-30)38-27-39(47-43(46-38)32-13-7-4-8-14-32)35-16-9-15-33(25-35)29-11-5-3-6-12-29/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile?
9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile has a molecular weight of 633.82 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile is sourced from PubChem (CID 163919051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).