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

C44H31N3O — CID 163723594

IUPAC9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2Oc2cccc(C#N)c21
InChIInChI=1S/C44H31N3O/c1-44(2)37-26-34(23-24-40(37)48-41-18-10-17-36(28-45)42(41)44)33-15-9-16-35(25-33)39-27-38(46-43(47-39)32-13-7-4-8-14-32)31-21-19-30(20-22-31)29-11-5-3-6-12-29/h3-27H,1-2H3
InChIKeyKTSCGGWNBHSHKE-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.11
Rot. Bonds5

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

9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile (PubChem CID 163723594) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
PubChem CID163723594
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
SMILESCC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2Oc2cccc(C#N)c21
InChIInChI=1S/C44H31N3O/c1-44(2)37-26-34(23-24-40(37)48-41-18-10-17-36(28-45)42(41)44)33-15-9-16-35(25-33)39-27-38(46-43(47-39)32-13-7-4-8-14-32)31-21-19-30(20-22-31)29-11-5-3-6-12-29/h3-27H,1-2H3
InChIKeyKTSCGGWNBHSHKE-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

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Related Compounds

7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile
CID 163476020
9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163897930
9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
CID 163919051
2-[7-[6-[4-[3-[4-[7-(2-cyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-2-phenylpyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 167177280
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile
CID 163621824
9,9-dimethyl-7-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]fluorene-4-carbonitrile
CID 166796610
4-(9,9-dimethylfluoren-2-yl)-2-[3-[7'-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 146342988
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
The IUPAC name of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile (CID 163723594) is 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
The canonical SMILES for 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile is CC1(C)c2cc(-c3cccc(-c4cc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccccc5)n4)c3)ccc2Oc2cccc(C#N)c21.
What is the InChIKey of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
The InChIKey is KTSCGGWNBHSHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-44(2)37-26-34(23-24-40(37)48-41-18-10-17-36(28-45)42(41)44)33-15-9-16-35(25-33)39-27-38(46-43(47-39)32-13-7-4-8-14-32)31-21-19-30(20-22-31)29-11-5-3-6-12-29/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-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 9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile is sourced from PubChem (CID 163723594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).