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

C44H31N3O — CID 163897930

IUPAC9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
SMILESCC1(C)c2ccccc2Oc2ccc(-c3ccccc3-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c(C#N)c21
InChIInChI=1S/C44H31N3O/c1-44(2)37-19-11-12-20-40(37)48-41-26-25-34(36(28-45)42(41)44)33-17-9-10-18-35(33)39-27-38(46-43(47-39)32-15-7-4-8-16-32)31-23-21-30(22-24-31)29-13-5-3-6-14-29/h3-27H,1-2H3
InChIKeyQHHIGNOQFCGHEB-UHFFFAOYSA-N
MW617.75 g/mol
LogP11.11
Rot. Bonds5

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

9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile (PubChem CID 163897930) has the molecular formula C44H31N3O and a molecular weight of 617.75 g/mol. Its IUPAC name is 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
PubChem CID163897930
Molecular FormulaC44H31N3O
Molecular Weight617.75 g/mol
Exact Mass617.25
IUPAC Name9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
SMILESCC1(C)c2ccccc2Oc2ccc(-c3ccccc3-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c(C#N)c21
InChIInChI=1S/C44H31N3O/c1-44(2)37-19-11-12-20-40(37)48-41-26-25-34(36(28-45)42(41)44)33-17-9-10-18-35(33)39-27-38(46-43(47-39)32-15-7-4-8-16-32)31-23-21-30(22-24-31)29-13-5-3-6-14-29/h3-27H,1-2H3
InChIKeyQHHIGNOQFCGHEB-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

9,9-dimethyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163723594
2-(9,9-dimethylxanthen-1-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 163752152
5-[4-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9-dimethylxanthene-2-carbonitrile
CID 163862024
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
7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile
CID 163476020
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
4-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]-2,6-diphenylpyrimidine
CID 138574344
2,4-bis(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2,4-diphenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(3-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine;2-phenyl-4-(4-phenylphenyl)-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 159156197
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
9,9-dimethyl-1-[3-[2-(4-phenylphenyl)quinazolin-4-yl]phenyl]xanthene-2-carbonitrile
CID 163621824
2,4-diphenyl-6-[2-[2-[7'-[3-[4-phenyl-6-[3-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]phenyl]pyrimidine
CID 146343142
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
The IUPAC name of 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile (CID 163897930) is 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
The canonical SMILES for 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile is CC1(C)c2ccccc2Oc2ccc(-c3ccccc3-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)c(C#N)c21.
What is the InChIKey of 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
The InChIKey is QHHIGNOQFCGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31N3O/c1-44(2)37-19-11-12-20-40(37)48-41-26-25-34(36(28-45)42(41)44)33-17-9-10-18-35(33)39-27-38(46-43(47-39)32-15-7-4-8-16-32)31-23-21-30(22-24-31)29-13-5-3-6-14-29/h3-27H,1-2H3.
What are the key properties of 9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile?
9,9-dimethyl-2-[2-[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-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile is sourced from PubChem (CID 163897930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).