4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile

C29H16N4S2 — CID 26723151

IUPAC4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(Cc3ccc(Sc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N
InChIInChI=1S/C29H16N4S2/c30-16-22-5-11-28(14-24(22)18-32)34-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)35-29-12-6-23(17-31)25(15-29)19-33/h1-12,14-15H,13H2
InChIKeyVTXSMTLVTYJHFF-UHFFFAOYSA-N
MW484.61 g/mol
LogP7.07
Rot. Bonds6

About 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile

4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 26723151) has the molecular formula C29H16N4S2 and a molecular weight of 484.61 g/mol. Its IUPAC name is 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
PubChem CID26723151
Molecular FormulaC29H16N4S2
Molecular Weight484.61 g/mol
Exact Mass484.08
IUPAC Name4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Sc2ccc(Cc3ccc(Sc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N
InChIInChI=1S/C29H16N4S2/c30-16-22-5-11-28(14-24(22)18-32)34-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)35-29-12-6-23(17-31)25(15-29)19-33/h1-12,14-15H,13H2
InChIKeyVTXSMTLVTYJHFF-UHFFFAOYSA-N
XLogP7.07
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.61
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile with MolForge

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Related Compounds

4-(4-ethylphenyl)sulfanyl-2-iodobenzonitrile
CID 91878542
2-methoxy-5-(4-methoxyphenyl)sulfanylbenzonitrile
CID 91876567
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
2-[4-(4-cyano-3-iodophenyl)sulfanylphenyl]acetic acid
CID 91878424
4-(bromomethyl)benzene-1,2-dicarbonitrile
CID 18779776
5-(4-bromophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877618
5-(4-chlorophenyl)sulfanyl-2-hydroxybenzonitrile
CID 91877020
5-(4-aminophenyl)sulfanyl-2-chlorobenzonitrile
CID 91880333
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
CID 91876764
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
2-amino-5-[4-(dimethylamino)phenyl]sulfanylbenzonitrile
CID 622823

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile (CID 26723151) is 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile is N#Cc1ccc(Sc2ccc(Cc3ccc(Sc4ccc(C#N)c(C#N)c4)cc3)cc2)cc1C#N.
What is the InChIKey of 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is VTXSMTLVTYJHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16N4S2/c30-16-22-5-11-28(14-24(22)18-32)34-26-7-1-20(2-8-26)13-21-3-9-27(10-4-21)35-29-12-6-23(17-31)25(15-29)19-33/h1-12,14-15H,13H2.
What are the key properties of 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile?
4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 484.61 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(3,4-dicyanophenyl)sulfanylphenyl]methyl]phenyl]sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 26723151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).