2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile

C26H22N4S2 — CID 15359062

IUPAC2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(SSc2c(C#N)c(C)c(C)n2-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C26H22N4S2/c1-17-19(3)29(21-11-7-5-8-12-21)25(23(17)15-27)31-32-26-24(16-28)18(2)20(4)30(26)22-13-9-6-10-14-22/h5-14H,1-4H3
InChIKeySBIJAEOBTZMGCN-UHFFFAOYSA-N
MW454.62 g/mol
LogP7.04
Rot. Bonds5

About 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile

2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile (PubChem CID 15359062) has the molecular formula C26H22N4S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
PubChem CID15359062
Molecular FormulaC26H22N4S2
Molecular Weight454.62 g/mol
Exact Mass454.13
IUPAC Name2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(SSc2c(C#N)c(C)c(C)n2-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C26H22N4S2/c1-17-19(3)29(21-11-7-5-8-12-21)25(23(17)15-27)31-32-26-24(16-28)18(2)20(4)30(26)22-13-9-6-10-14-22/h5-14H,1-4H3
InChIKeySBIJAEOBTZMGCN-UHFFFAOYSA-N
XLogP7.04
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-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

Related Compounds

N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 55640162
2-amino-1-(2-fluorophenyl)-4,5-dimethylpyrrole-3-carbonitrile
CID 13072951
2-[(5-chloro-2-pyridinyl)sulfanyl]-N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)acetamide
CID 112815792
2-amino-4,5-dimethyl-1-thiophen-3-ylpyrrole-3-carbonitrile
CID 66350871
2-methyl-1-phenyl-7-(trifluoromethyl)indole-3-carbonitrile
CID 71421585
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 2-ethoxyacetate
CID 43039193
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 17437250
3,4-dimethyl-2-phenylisoquinolin-1-one;ethane
CID 165126064
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
CID 24601262
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 16595232
N-(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 17437206
6-methyl-4,5-diphenylpyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 793776

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
The IUPAC name of 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile (CID 15359062) is 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile is Cc1c(C#N)c(SSc2c(C#N)c(C)c(C)n2-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
The InChIKey is SBIJAEOBTZMGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4S2/c1-17-19(3)29(21-11-7-5-8-12-21)25(23(17)15-27)31-32-26-24(16-28)18(2)20(4)30(26)22-13-9-6-10-14-22/h5-14H,1-4H3.
What are the key properties of 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile?
2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile has a molecular weight of 454.62 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)disulfanyl]-4,5-dimethyl-1-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 15359062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).