4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile

C35H43N3O2S2 — CID 139751634

IUPAC4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(C#N)c(C#N)c(OCCCCC)c(Sc2ccccc2N)c1Sc1ccc(CCCCC)cc1
InChIInChI=1S/C35H43N3O2S2/c1-4-7-10-15-26-18-20-27(21-19-26)41-34-32(39-22-13-8-5-2)28(24-36)29(25-37)33(40-23-14-9-6-3)35(34)42-31-17-12-11-16-30(31)38/h11-12,16-21H,4-10,13-15,22-23,38H2,1-3H3
InChIKeyCFGZQMWOLMXSJB-UHFFFAOYSA-N
MW601.88 g/mol
LogP10.19
Rot. Bonds18

About 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile

4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile (PubChem CID 139751634) has the molecular formula C35H43N3O2S2 and a molecular weight of 601.88 g/mol. Its IUPAC name is 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
PubChem CID139751634
Molecular FormulaC35H43N3O2S2
Molecular Weight601.88 g/mol
Exact Mass601.28
IUPAC Name4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile
SMILESCCCCCOc1c(C#N)c(C#N)c(OCCCCC)c(Sc2ccccc2N)c1Sc1ccc(CCCCC)cc1
InChIInChI=1S/C35H43N3O2S2/c1-4-7-10-15-26-18-20-27(21-19-26)41-34-32(39-22-13-8-5-2)28(24-36)29(25-37)33(40-23-14-9-6-3)35(34)42-31-17-12-11-16-30(31)38/h11-12,16-21H,4-10,13-15,22-23,38H2,1-3H3
InChIKeyCFGZQMWOLMXSJB-UHFFFAOYSA-N
XLogP10.19
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.88
LogP ≤ 510.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminophenyl)sulfanyl-5-(3-methoxyphenyl)sulfanyl-3,6-dipentoxybenzene-1,2-dicarbonitrile
CID 139751686
4-(2-aminophenyl)sulfanyl-5-heptylsulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751623
4-(2-aminophenyl)sulfanyl-3,6-dibutoxy-5-cyclohexylsulfanylbenzene-1,2-dicarbonitrile
CID 139751664
4-(2-aminophenyl)sulfanyl-5-butylsulfanyl-3,6-bis(2-methylpropoxy)benzene-1,2-dicarbonitrile
CID 139751704
4-(2-aminophenyl)sulfanyl-5-chloro-3,6-bis[3-(dimethylamino)propoxy]benzene-1,2-dicarbonitrile
CID 139694396
4-(2-aminophenyl)sulfanyl-5-[3-(diethylamino)phenyl]sulfanyl-3,6-bis(3-methylbutoxy)benzene-1,2-dicarbonitrile
CID 139751732
3,6-dibutoxy-4,5-bis(pyridin-2-ylsulfanyl)benzene-1,2-dicarbonitrile
CID 177497753
2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene
CID 132582581
6-(2-aminophenyl)sulfanyl-5-fluoro-4,7-dihexoxy-3-iminoisoindol-1-amine
CID 18699099
1,4-dibutoxyanthracene-2,3-dicarbonitrile
CID 118040405
6-(2-aminophenyl)sulfanyl-5-chloro-4,7-diheptoxy-3-iminoisoindol-1-amine
CID 18699130
2-hexoxynaphthalene-1-carbonitrile
CID 22685453

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile (CID 139751634) is 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile is CCCCCOc1c(C#N)c(C#N)c(OCCCCC)c(Sc2ccccc2N)c1Sc1ccc(CCCCC)cc1.
What is the InChIKey of 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
The InChIKey is CFGZQMWOLMXSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O2S2/c1-4-7-10-15-26-18-20-27(21-19-26)41-34-32(39-22-13-8-5-2)28(24-36)29(25-37)33(40-23-14-9-6-3)35(34)42-31-17-12-11-16-30(31)38/h11-12,16-21H,4-10,13-15,22-23,38H2,1-3H3.
What are the key properties of 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile?
4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile has a molecular weight of 601.88 g/mol, XLogP of 10.19, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)sulfanyl-3,6-dipentoxy-5-(4-pentylphenyl)sulfanylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 139751634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).