4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile

C41H27N3O — CID 167000992

IUPAC4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3oc4ccccc4c3c2C2C=CC(c3cc(-c4ccccc4)nc(-c4ccccc4)n3)=CC2)cc1
InChIInChI=1S/C41H27N3O/c42-26-27-15-17-28(18-16-27)33-23-24-38-40(34-13-7-8-14-37(34)45-38)39(33)31-21-19-30(20-22-31)36-25-35(29-9-3-1-4-10-29)43-41(44-36)32-11-5-2-6-12-32/h1-21,23-25,31H,22H2
InChIKeyBITAGAXEOHWHFE-UHFFFAOYSA-N
MW577.69 g/mol
LogP10.38
Rot. Bonds5

About 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile

4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile (PubChem CID 167000992) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile
PubChem CID167000992
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3oc4ccccc4c3c2C2C=CC(c3cc(-c4ccccc4)nc(-c4ccccc4)n3)=CC2)cc1
InChIInChI=1S/C41H27N3O/c42-26-27-15-17-28(18-16-27)33-23-24-38-40(34-13-7-8-14-37(34)45-38)39(33)31-21-19-30(20-22-31)36-25-35(29-9-3-1-4-10-29)43-41(44-36)32-11-5-2-6-12-32/h1-21,23-25,31H,22H2
InChIKeyBITAGAXEOHWHFE-UHFFFAOYSA-N
XLogP10.38
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]benzonitrile
CID 139381452
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 167008238
2-dibenzofuran-1-yl-4-(4-dibenzofuran-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167008068
4-[3-[2-(4-dibenzofuran-1-ylphenyl)-6-phenylpyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152975014
2-(4-dibenzofuran-1-ylphenyl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 139304376
4-[4-(4-dibenzofuran-1-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 121460855
4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]benzonitrile
CID 135247181
4-[4-[4-(9-phenyldibenzofuran-3-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 168774820
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
CID 138651146
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]benzonitrile
CID 139522713
4-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1,3,5,7,9,11,13,15,17,19-decaen-11-yl]naphthalen-1-yl]benzonitrile
CID 164784991
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 177112927

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile?
The IUPAC name of 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile (CID 167000992) is 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3oc4ccccc4c3c2C2C=CC(c3cc(-c4ccccc4)nc(-c4ccccc4)n3)=CC2)cc1.
What is the InChIKey of 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile?
The InChIKey is BITAGAXEOHWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c42-26-27-15-17-28(18-16-27)33-23-24-38-40(34-13-7-8-14-37(34)45-38)39(33)31-21-19-30(20-22-31)36-25-35(29-9-3-1-4-10-29)43-41(44-36)32-11-5-2-6-12-32/h1-21,23-25,31H,22H2.
What are the key properties of 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile?
4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile has a molecular weight of 577.69 g/mol, XLogP of 10.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,6-diphenylpyrimidin-4-yl)cyclohexa-2,4-dien-1-yl]dibenzofuran-2-yl]benzonitrile is sourced from PubChem (CID 167000992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).