7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile

C45H33N3O — CID 163476020

IUPAC7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile
SMILESCCC1(C)c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc2Oc2cccc(C#N)c21
InChIInChI=1S/C45H33N3O/c1-3-45(2)38-27-36(25-26-41(38)49-42-16-10-15-37(29-46)43(42)45)40-28-39(34-21-17-32(18-22-34)30-11-6-4-7-12-30)47-44(48-40)35-23-19-33(20-24-35)31-13-8-5-9-14-31/h4-28H,3H2,1-2H3
InChIKeyCALRZHDOHFPDQV-UHFFFAOYSA-N
MW631.78 g/mol
LogP11.50
Rot. Bonds6

About 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile

7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile (PubChem CID 163476020) has the molecular formula C45H33N3O and a molecular weight of 631.78 g/mol. Its IUPAC name is 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile.

Molecular Properties

Compound Name7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile
PubChem CID163476020
Molecular FormulaC45H33N3O
Molecular Weight631.78 g/mol
Exact Mass631.26
IUPAC Name7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile
SMILESCCC1(C)c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc2Oc2cccc(C#N)c21
InChIInChI=1S/C45H33N3O/c1-3-45(2)38-27-36(25-26-41(38)49-42-16-10-15-37(29-46)43(42)45)40-28-39(34-21-17-32(18-22-34)30-11-6-4-7-12-30)47-44(48-40)35-23-19-33(20-24-35)31-13-8-5-9-14-31/h4-28H,3H2,1-2H3
InChIKeyCALRZHDOHFPDQV-UHFFFAOYSA-N
XLogP11.50
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 511.50
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
9,9-dimethyl-2-[2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]xanthene-1-carbonitrile
CID 163897930
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-[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
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672
2-[7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile;2-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile;2-[4-[7-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]benzonitrile;2-[7-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile;2-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 160869138
9,9-dimethyl-7-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]thioxanthene-1-carbonitrile
CID 163919051
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379698
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231

Frequently Asked Questions

What is the IUPAC name of 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile?
The IUPAC name of 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile (CID 163476020) is 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile.
What is the SMILES notation for 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile?
The canonical SMILES for 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile is CCC1(C)c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc2Oc2cccc(C#N)c21.
What is the InChIKey of 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile?
The InChIKey is CALRZHDOHFPDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3O/c1-3-45(2)38-27-36(25-26-41(38)49-42-16-10-15-37(29-46)43(42)45)40-28-39(34-21-17-32(18-22-34)30-11-6-4-7-12-30)47-44(48-40)35-23-19-33(20-24-35)31-13-8-5-9-14-31/h4-28H,3H2,1-2H3.
What are the key properties of 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile?
7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile has a molecular weight of 631.78 g/mol, XLogP of 11.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-9-ethyl-9-methylxanthene-1-carbonitrile is sourced from PubChem (CID 163476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).