2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile

C48H38N4O2S2 — CID 3165592

IUPAC2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(CSc4cc(-c5ccc(OC)cc5)c(C#N)c(-c5ccc(C)cc5)n4)cc3)c2C#N)cc1
InChIInChI=1S/C48H38N4O2S2/c1-31-5-13-37(14-6-31)45-25-41(35-17-21-39(53-3)22-18-35)44(28-50)48(51-45)56-30-34-11-9-33(10-12-34)29-55-46-26-42(36-19-23-40(54-4)24-20-36)43(27-49)47(52-46)38-15-7-32(2)8-16-38/h5-26H,29-30H2,1-4H3
InChIKeyCJJYILCCKFTRGI-UHFFFAOYSA-N
MW766.99 g/mol
LogP12.11
Rot. Bonds12

About 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile

2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile (PubChem CID 3165592) has the molecular formula C48H38N4O2S2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
PubChem CID3165592
Molecular FormulaC48H38N4O2S2
Molecular Weight766.99 g/mol
Exact Mass766.24
IUPAC Name2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(CSc4cc(-c5ccc(OC)cc5)c(C#N)c(-c5ccc(C)cc5)n4)cc3)c2C#N)cc1
InChIInChI=1S/C48H38N4O2S2/c1-31-5-13-37(14-6-31)45-25-41(35-17-21-39(53-3)22-18-35)44(28-50)48(51-45)56-30-34-11-9-33(10-12-34)29-55-46-26-42(36-19-23-40(54-4)24-20-36)43(27-49)47(52-46)38-15-7-32(2)8-16-38/h5-26H,29-30H2,1-4H3
InChIKeyCJJYILCCKFTRGI-UHFFFAOYSA-N
XLogP12.11
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_pyr_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile (CID 3165592) is 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccc(C)cc3)nc(SCc3ccc(CSc4cc(-c5ccc(OC)cc5)c(C#N)c(-c5ccc(C)cc5)n4)cc3)c2C#N)cc1.
What is the InChIKey of 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
The InChIKey is CJJYILCCKFTRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4O2S2/c1-31-5-13-37(14-6-31)45-25-41(35-17-21-39(53-3)22-18-35)44(28-50)48(51-45)56-30-34-11-9-33(10-12-34)29-55-46-26-42(36-19-23-40(54-4)24-20-36)43(27-49)47(52-46)38-15-7-32(2)8-16-38/h5-26H,29-30H2,1-4H3.
What are the key properties of 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile?
2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile has a molecular weight of 766.99 g/mol, XLogP of 12.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3165592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).