3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile

C26H26N4O2S2 — CID 177497753

IUPAC3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c(Sc2ccccn2)c1Sc1ccccn1
InChIInChI=1S/C26H26N4O2S2/c1-3-5-15-31-23-19(17-27)20(18-28)24(32-16-6-4-2)26(34-22-12-8-10-14-30-22)25(23)33-21-11-7-9-13-29-21/h7-14H,3-6,15-16H2,1-2H3
InChIKeyUUIXLTWSUBMPNI-UHFFFAOYSA-N
MW490.65 g/mol
LogP6.88
Rot. Bonds12

About 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile

3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 177497753) has the molecular formula C26H26N4O2S2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID177497753
Molecular FormulaC26H26N4O2S2
Molecular Weight490.65 g/mol
Exact Mass490.15
IUPAC Name3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
SMILESCCCCOc1c(C#N)c(C#N)c(OCCCC)c(Sc2ccccn2)c1Sc1ccccn1
InChIInChI=1S/C26H26N4O2S2/c1-3-5-15-31-23-19(17-27)20(18-28)24(32-16-6-4-2)26(34-22-12-8-10-14-30-22)25(23)33-21-11-7-9-13-29-21/h7-14H,3-6,15-16H2,1-2H3
InChIKeyUUIXLTWSUBMPNI-UHFFFAOYSA-N
XLogP6.88
TPSA91.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 139751634
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107110785
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
3,6-dihexoxy-4,5-dipyridin-3-yloxybenzene-1,2-dicarbonitrile
CID 150582810
4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
CID 139751704
2-pyridin-2-ylsulfanylpyrimidine-4-carbonitrile
CID 107551327
5-pyridin-2-ylsulfanylpyridine-2-carbonitrile
CID 115489929
1,4-dibutoxy-6,7-dimethylanthracene-2,3-dicarbonitrile
CID 11269580
2,3-dibutoxy-1,4-diethynylnaphthalene
CID 102394428

Frequently Asked Questions

What is the IUPAC name of 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile (CID 177497753) is 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile is CCCCOc1c(C#N)c(C#N)c(OCCCC)c(Sc2ccccn2)c1Sc1ccccn1.
What is the InChIKey of 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is UUIXLTWSUBMPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S2/c1-3-5-15-31-23-19(17-27)20(18-28)24(32-16-6-4-2)26(34-22-12-8-10-14-30-22)25(23)33-21-11-7-9-13-29-21/h7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 490.65 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 177497753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).