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

C48H30FN3O — CID 168802731

IUPAC3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccc(F)cc2-3)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H30FN3O/c49-40-22-24-43-42(29-40)41-23-21-35(28-46(41)53-48(43,38-17-9-3-10-18-38)39-19-11-4-12-20-39)36-25-32(31-50)26-37(27-36)45-30-44(33-13-5-1-6-14-33)51-47(52-45)34-15-7-2-8-16-34/h1-30H
InChIKeyWZPXXNOAUCYNMZ-UHFFFAOYSA-N
MW683.79 g/mol
LogP11.51
Rot. Bonds6

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

3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile (PubChem CID 168802731) has the molecular formula C48H30FN3O and a molecular weight of 683.79 g/mol. Its IUPAC name is 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile
PubChem CID168802731
Molecular FormulaC48H30FN3O
Molecular Weight683.79 g/mol
Exact Mass683.24
IUPAC Name3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile
SMILESN#Cc1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccc(F)cc2-3)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C48H30FN3O/c49-40-22-24-43-42(29-40)41-23-21-35(28-46(41)53-48(43,38-17-9-3-10-18-38)39-19-11-4-12-20-39)36-25-32(31-50)26-37(27-36)45-30-44(33-13-5-1-6-14-33)51-47(52-45)34-15-7-2-8-16-34/h1-30H
InChIKeyWZPXXNOAUCYNMZ-UHFFFAOYSA-N
XLogP11.51
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 511.51
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-diphenylbenzo[c]chromen-3-yl)benzonitrile?
The IUPAC name of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile (CID 168802731) is 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile.
What is the SMILES notation for 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile?
The canonical SMILES for 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile is N#Cc1cc(-c2ccc3c(c2)OC(c2ccccc2)(c2ccccc2)c2ccc(F)cc2-3)cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile?
The InChIKey is WZPXXNOAUCYNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30FN3O/c49-40-22-24-43-42(29-40)41-23-21-35(28-46(41)53-48(43,38-17-9-3-10-18-38)39-19-11-4-12-20-39)36-25-32(31-50)26-37(27-36)45-30-44(33-13-5-1-6-14-33)51-47(52-45)34-15-7-2-8-16-34/h1-30H.
What are the key properties of 3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile?
3-(2,6-diphenylpyrimidin-4-yl)-5-(9-fluoro-6,6-diphenylbenzo[c]chromen-3-yl)benzonitrile has a molecular weight of 683.79 g/mol, XLogP of 11.51, 6 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-diphenylbenzo[c]chromen-3-yl)benzonitrile is sourced from PubChem (CID 168802731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).