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

C46H34N4O2S2 — CID 3165607

IUPAC2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(CSc4nc(-c5ccc(OC)cc5)cc(-c5ccccc5)c4C#N)cc3)n2)cc1
InChIInChI=1S/C46H34N4O2S2/c1-51-37-21-17-35(18-22-37)43-25-39(33-9-5-3-6-10-33)41(27-47)45(49-43)53-29-31-13-15-32(16-14-31)30-54-46-42(28-48)40(34-11-7-4-8-12-34)26-44(50-46)36-19-23-38(52-2)24-20-36/h3-26H,29-30H2,1-2H3
InChIKeySVEYDEGCQIYIRJ-UHFFFAOYSA-N
MW738.94 g/mol
LogP11.49
Rot. Bonds12

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

2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3165607) has the molecular formula C46H34N4O2S2 and a molecular weight of 738.94 g/mol. Its IUPAC name is 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3165607
Molecular FormulaC46H34N4O2S2
Molecular Weight738.94 g/mol
Exact Mass738.21
IUPAC Name2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(CSc4nc(-c5ccc(OC)cc5)cc(-c5ccccc5)c4C#N)cc3)n2)cc1
InChIInChI=1S/C46H34N4O2S2/c1-51-37-21-17-35(18-22-37)43-25-39(33-9-5-3-6-10-33)41(27-47)45(49-43)53-29-31-13-15-32(16-14-31)30-54-46-42(28-48)40(34-11-7-4-8-12-34)26-44(50-46)36-19-23-38(52-2)24-20-36/h3-26H,29-30H2,1-2H3
InChIKeySVEYDEGCQIYIRJ-UHFFFAOYSA-N
XLogP11.49
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.94
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3165607) is 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3ccc(CSc4nc(-c5ccc(OC)cc5)cc(-c5ccccc5)c4C#N)cc3)n2)cc1.
What is the InChIKey of 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is SVEYDEGCQIYIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4O2S2/c1-51-37-21-17-35(18-22-37)43-25-39(33-9-5-3-6-10-33)41(27-47)45(49-43)53-29-31-13-15-32(16-14-31)30-54-46-42(28-48)40(34-11-7-4-8-12-34)26-44(50-46)36-19-23-38(52-2)24-20-36/h3-26H,29-30H2,1-2H3.
What are the key properties of 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 738.94 g/mol, XLogP of 11.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3165607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).