4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile

C29H28N2O — CID 156754766

IUPAC4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile
SMILESCC(C)c1cccc(C(C)C)c1Oc1ccc(-c2cccc(-c3c[nH]cc3C#N)c2)cc1
InChIInChI=1S/C29H28N2O/c1-19(2)26-9-6-10-27(20(3)4)29(26)32-25-13-11-21(12-14-25)22-7-5-8-23(15-22)28-18-31-17-24(28)16-30/h5-15,17-20,31H,1-4H3
InChIKeyOXQXCFYGSKPKML-UHFFFAOYSA-N
MW420.56 g/mol
LogP8.26
Rot. Bonds6

About 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile

4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile (PubChem CID 156754766) has the molecular formula C29H28N2O and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile
PubChem CID156754766
Molecular FormulaC29H28N2O
Molecular Weight420.56 g/mol
Exact Mass420.22
IUPAC Name4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile
SMILESCC(C)c1cccc(C(C)C)c1Oc1ccc(-c2cccc(-c3c[nH]cc3C#N)c2)cc1
InChIInChI=1S/C29H28N2O/c1-19(2)26-9-6-10-27(20(3)4)29(26)32-25-13-11-21(12-14-25)22-7-5-8-23(15-22)28-18-31-17-24(28)16-30/h5-15,17-20,31H,1-4H3
InChIKeyOXQXCFYGSKPKML-UHFFFAOYSA-N
XLogP8.26
TPSA48.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile (CID 156754766) is 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile is CC(C)c1cccc(C(C)C)c1Oc1ccc(-c2cccc(-c3c[nH]cc3C#N)c2)cc1.
What is the InChIKey of 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is OXQXCFYGSKPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O/c1-19(2)26-9-6-10-27(20(3)4)29(26)32-25-13-11-21(12-14-25)22-7-5-8-23(15-22)28-18-31-17-24(28)16-30/h5-15,17-20,31H,1-4H3.
What are the key properties of 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile?
4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 420.56 g/mol, XLogP of 8.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2,6-di(propan-2-yl)phenoxy]phenyl]phenyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 156754766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).