4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

C32H28N2S — CID 6279804

IUPAC4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(/C=C/c2cc(/C=C/c3ccc(C)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C32H28N2S/c1-23-4-10-26(11-5-23)16-18-29-20-30(19-17-27-12-6-24(2)7-13-27)34-32(31(29)21-33)35-22-28-14-8-25(3)9-15-28/h4-20H,22H2,1-3H3/b18-16+,19-17+
InChIKeyBKXMVIDMLNPOEG-YWNVXTCZSA-N
MW472.66 g/mol
LogP8.51
Rot. Bonds7

About 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile

4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 6279804) has the molecular formula C32H28N2S and a molecular weight of 472.66 g/mol. Its IUPAC name is 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID6279804
Molecular FormulaC32H28N2S
Molecular Weight472.66 g/mol
Exact Mass472.20
IUPAC Name4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1ccc(/C=C/c2cc(/C=C/c3ccc(C)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C32H28N2S/c1-23-4-10-26(11-5-23)16-18-29-20-30(19-17-27-12-6-24(2)7-13-27)34-32(31(29)21-33)35-22-28-14-8-25(3)9-15-28/h4-20H,22H2,1-3H3/b18-16+,19-17+
InChIKeyBKXMVIDMLNPOEG-YWNVXTCZSA-N
XLogP8.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 6279804) is 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1ccc(/C=C/c2cc(/C=C/c3ccc(C)cc3)c(C#N)c(SCc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is BKXMVIDMLNPOEG-YWNVXTCZSA-N. The full InChI is InChI=1S/C32H28N2S/c1-23-4-10-26(11-5-23)16-18-29-20-30(19-17-27-12-6-24(2)7-13-27)34-32(31(29)21-33)35-22-28-14-8-25(3)9-15-28/h4-20H,22H2,1-3H3/b18-16+,19-17+.
What are the key properties of 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile?
4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 472.66 g/mol, XLogP of 8.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(E)-2-(4-methylphenyl)ethenyl]-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 6279804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).