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

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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).