(E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile

C26H25NS — CID 134838165

IUPAC(E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile
SMILESCc1ccc(S/C(Cc2ccccc2)=C(\CCCC#N)c2ccccc2)cc1
InChIInChI=1S/C26H25NS/c1-21-15-17-24(18-16-21)28-26(20-22-10-4-2-5-11-22)25(14-8-9-19-27)23-12-6-3-7-13-23/h2-7,10-13,15-18H,8-9,14,20H2,1H3/b26-25+
InChIKeyKWKHKWBRMQPPOR-OCEACIFDSA-N
MW383.56 g/mol
LogP7.43
Rot. Bonds8

About (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile

(E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile (PubChem CID 134838165) has the molecular formula C26H25NS and a molecular weight of 383.56 g/mol. Its IUPAC name is (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile.

Molecular Properties

Compound Name(E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile
PubChem CID134838165
Molecular FormulaC26H25NS
Molecular Weight383.56 g/mol
Exact Mass383.17
IUPAC Name(E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile
SMILESCc1ccc(S/C(Cc2ccccc2)=C(\CCCC#N)c2ccccc2)cc1
InChIInChI=1S/C26H25NS/c1-21-15-17-24(18-16-21)28-26(20-22-10-4-2-5-11-22)25(14-8-9-19-27)23-12-6-3-7-13-23/h2-7,10-13,15-18H,8-9,14,20H2,1H3/b26-25+
InChIKeyKWKHKWBRMQPPOR-OCEACIFDSA-N
XLogP7.43
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.56
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile?
The IUPAC name of (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile (CID 134838165) is (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile.
What is the SMILES notation for (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile?
The canonical SMILES for (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile is Cc1ccc(S/C(Cc2ccccc2)=C(\CCCC#N)c2ccccc2)cc1.
What is the InChIKey of (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile?
The InChIKey is KWKHKWBRMQPPOR-OCEACIFDSA-N. The full InChI is InChI=1S/C26H25NS/c1-21-15-17-24(18-16-21)28-26(20-22-10-4-2-5-11-22)25(14-8-9-19-27)23-12-6-3-7-13-23/h2-7,10-13,15-18H,8-9,14,20H2,1H3/b26-25+.
What are the key properties of (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile?
(E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile has a molecular weight of 383.56 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(4-methylphenyl)sulfanyl-5,7-diphenylhept-5-enenitrile is sourced from PubChem (CID 134838165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).