7,8-diphenyldibenzo-p-dioxin-2-carbonitrile

C25H15NO2 — CID 101091915

IUPAC7,8-diphenyldibenzo-p-dioxin-2-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cc(-c3ccccc3)c(-c3ccccc3)cc1O2
InChIInChI=1S/C25H15NO2/c26-16-17-11-12-22-23(13-17)28-25-15-21(19-9-5-2-6-10-19)20(14-24(25)27-22)18-7-3-1-4-8-18/h1-15H
InChIKeyXPBCKLYLWSHJJB-UHFFFAOYSA-N
MW361.40 g/mol
LogP6.79
Rot. Bonds2

About 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile

7,8-diphenyldibenzo-p-dioxin-2-carbonitrile (PubChem CID 101091915) has the molecular formula C25H15NO2 and a molecular weight of 361.40 g/mol. Its IUPAC name is 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile.

Molecular Properties

Compound Name7,8-diphenyldibenzo-p-dioxin-2-carbonitrile
PubChem CID101091915
Molecular FormulaC25H15NO2
Molecular Weight361.40 g/mol
Exact Mass361.11
IUPAC Name7,8-diphenyldibenzo-p-dioxin-2-carbonitrile
SMILESN#Cc1ccc2c(c1)Oc1cc(-c3ccccc3)c(-c3ccccc3)cc1O2
InChIInChI=1S/C25H15NO2/c26-16-17-11-12-22-23(13-17)28-25-15-21(19-9-5-2-6-10-19)20(14-24(25)27-22)18-7-3-1-4-8-18/h1-15H
InChIKeyXPBCKLYLWSHJJB-UHFFFAOYSA-N
XLogP6.79
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7,8-dimethyldibenzo-p-dioxin-2-carbonitrile
CID 101091913
4-fluoro-3-phenylbenzonitrile
CID 46314741
9-methyldibenzo-p-dioxin-2-carbonitrile
CID 101091919
4-[3-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573885
4-[4-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)phenyl]benzonitrile
CID 138573993
benzo[b][1]benzoxepine-3,8-dicarbonitrile
CID 13158315
2-(2-phenylphenyl)benzene-1,4-dicarbonitrile
CID 126496747
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-(4-ethylphenyl)-3-phenylbenzonitrile
CID 46864016
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414

Frequently Asked Questions

What is the IUPAC name of 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile?
The IUPAC name of 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile (CID 101091915) is 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile.
What is the SMILES notation for 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile?
The canonical SMILES for 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile is N#Cc1ccc2c(c1)Oc1cc(-c3ccccc3)c(-c3ccccc3)cc1O2.
What is the InChIKey of 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile?
The InChIKey is XPBCKLYLWSHJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO2/c26-16-17-11-12-22-23(13-17)28-25-15-21(19-9-5-2-6-10-19)20(14-24(25)27-22)18-7-3-1-4-8-18/h1-15H.
What are the key properties of 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile?
7,8-diphenyldibenzo-p-dioxin-2-carbonitrile has a molecular weight of 361.40 g/mol, XLogP of 6.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diphenyldibenzo-p-dioxin-2-carbonitrile is sourced from PubChem (CID 101091915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).