7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile

C38H25N3O2 — CID 163425591

IUPAC7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2Oc2ccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C38H25N3O2/c1-38(2)29-16-12-23(22-39)18-36(29)43-34-17-14-25(19-30(34)38)31-21-32(41-37(40-31)24-8-4-3-5-9-24)26-13-15-28-27-10-6-7-11-33(27)42-35(28)20-26/h3-21H,1-2H3
InChIKeyAMFQSVKXIUXMHM-UHFFFAOYSA-N
MW555.64 g/mol
LogP9.68
Rot. Bonds3

About 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile

7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile (PubChem CID 163425591) has the molecular formula C38H25N3O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile.

Molecular Properties

Compound Name7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile
PubChem CID163425591
Molecular FormulaC38H25N3O2
Molecular Weight555.64 g/mol
Exact Mass555.19
IUPAC Name7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile
SMILESCC1(C)c2ccc(C#N)cc2Oc2ccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccccc4)n3)cc21
InChIInChI=1S/C38H25N3O2/c1-38(2)29-16-12-23(22-39)18-36(29)43-34-17-14-25(19-30(34)38)31-21-32(41-37(40-31)24-8-4-3-5-9-24)26-13-15-28-27-10-6-7-11-33(27)42-35(28)20-26/h3-21H,1-2H3
InChIKeyAMFQSVKXIUXMHM-UHFFFAOYSA-N
XLogP9.68
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7,7-dimethylxantheno[5,6-b][1]benzofuran-9-yl)-2,6-diphenylpyrimidine
CID 126729058
4-(7,7-dimethyl-[1]benzofuro[3,2-c]xanthen-10-yl)-2,6-diphenylpyrimidine
CID 126729223
9,9-dimethyl-6-[4-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]xanthene-2-carbonitrile
CID 163596368
2-dibenzofuran-3-yl-4-[6-(9,9-dimethylxanthen-3-yl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazine
CID 165382201
7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 139522762
7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
CID 171440461
4-dibenzofuran-3-yl-6-[3-dibenzofuran-2-yl-5-(9,9-dimethylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 154950195
4-dibenzofuran-3-yl-6-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-2-phenylpyrimidine
CID 146495521
4-dibenzofuran-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378916
2-dibenzofuran-3-yl-4-[9-(9,9-dimethylxanthen-3-yl)dibenzofuran-3-yl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 165382217
6'-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[cyclohexane-1,9'-fluorene]-2'-carbonitrile
CID 171440558
9,9-dimethyl-7-(2-naphthalen-2-ylquinazolin-4-yl)xanthene-2-carbonitrile
CID 163981227

Frequently Asked Questions

What is the IUPAC name of 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile?
The IUPAC name of 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile (CID 163425591) is 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile.
What is the SMILES notation for 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile?
The canonical SMILES for 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile is CC1(C)c2ccc(C#N)cc2Oc2ccc(-c3cc(-c4ccc5c(c4)oc4ccccc45)nc(-c4ccccc4)n3)cc21.
What is the InChIKey of 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile?
The InChIKey is AMFQSVKXIUXMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3O2/c1-38(2)29-16-12-23(22-39)18-36(29)43-34-17-14-25(19-30(34)38)31-21-32(41-37(40-31)24-8-4-3-5-9-24)26-13-15-28-27-10-6-7-11-33(27)42-35(28)20-26/h3-21H,1-2H3.
What are the key properties of 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile?
7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile has a molecular weight of 555.64 g/mol, XLogP of 9.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylxanthene-3-carbonitrile is sourced from PubChem (CID 163425591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).