3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile

C38H26FN3O — CID 168802969

IUPAC3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile
SMILESCC1(C)Oc2cc(-c3cc(C#N)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc(F)ccc21
InChIInChI=1S/C38H26FN3O/c1-38(2)33-16-14-30(39)21-32(33)31-15-13-27(20-36(31)43-38)28-17-24(23-40)18-29(19-28)35-22-34(25-9-5-3-6-10-25)41-37(42-35)26-11-7-4-8-12-26/h3-22H,1-2H3
InChIKeyINVVISATBGUVNO-UHFFFAOYSA-N
MW559.64 g/mol
LogP9.45
Rot. Bonds4

About 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile

3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile (PubChem CID 168802969) has the molecular formula C38H26FN3O and a molecular weight of 559.64 g/mol. Its IUPAC name is 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile
PubChem CID168802969
Molecular FormulaC38H26FN3O
Molecular Weight559.64 g/mol
Exact Mass559.21
IUPAC Name3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile
SMILESCC1(C)Oc2cc(-c3cc(C#N)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc(F)ccc21
InChIInChI=1S/C38H26FN3O/c1-38(2)33-16-14-30(39)21-32(33)31-15-13-27(20-36(31)43-38)28-17-24(23-40)18-29(19-28)35-22-34(25-9-5-3-6-10-25)41-37(42-35)26-11-7-4-8-12-26/h3-22H,1-2H3
InChIKeyINVVISATBGUVNO-UHFFFAOYSA-N
XLogP9.45
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile?
The IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile (CID 168802969) is 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile.
What is the SMILES notation for 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile?
The canonical SMILES for 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile is CC1(C)Oc2cc(-c3cc(C#N)cc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc2-c2cc(F)ccc21.
What is the InChIKey of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile?
The InChIKey is INVVISATBGUVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26FN3O/c1-38(2)33-16-14-30(39)21-32(33)31-15-13-27(20-36(31)43-38)28-17-24(23-40)18-29(19-28)35-22-34(25-9-5-3-6-10-25)41-37(42-35)26-11-7-4-8-12-26/h3-22H,1-2H3.
What are the key properties of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile?
3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile has a molecular weight of 559.64 g/mol, XLogP of 9.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-dimethylbenzo[c]chromen-3-yl)benzonitrile is sourced from PubChem (CID 168802969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).