4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate

C65H62N4O6S4 — CID 161206810

IUPAC4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
SMILESCC(C#N)(CCC(=O)O)SC(=S)c1ccccc1.CC(C#N)(CCC(=O)OCc1cc(OCCCCn2c3ccccc3c3ccccc32)cc(OCCCCn2c3ccccc3c3ccccc32)c1)SC(=S)c1ccccc1
InChIInChI=1S/C52H49N3O4S2.C13H13NO2S2/c1-52(37-53,61-51(60)39-17-3-2-4-18-39)28-27-50(56)59-36-38-33-40(57-31-15-13-29-54-46-23-9-5-19-42(46)43-20-6-10-24-47(43)54)35-41(34-38)58-32-16-14-30-55-48-25-11-7-21-44(48)45-22-8-12-26-49(45)55;1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-12,17-26,33-35H,13-16,27-32,36H2,1H3;2-6H,7-8H2,1H3,(H,15,16)
InChIKeyUVRZNJSIQKWQTJ-UHFFFAOYSA-N
MW1123.50 g/mol
LogP16.08
Rot. Bonds24

About 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate

4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate (PubChem CID 161206810) has the molecular formula C65H62N4O6S4 and a molecular weight of 1123.50 g/mol. Its IUPAC name is 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate.

Molecular Properties

Compound Name4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
PubChem CID161206810
Molecular FormulaC65H62N4O6S4
Molecular Weight1123.50 g/mol
Exact Mass1122.36
IUPAC Name4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
SMILESCC(C#N)(CCC(=O)O)SC(=S)c1ccccc1.CC(C#N)(CCC(=O)OCc1cc(OCCCCn2c3ccccc3c3ccccc32)cc(OCCCCn2c3ccccc3c3ccccc32)c1)SC(=S)c1ccccc1
InChIInChI=1S/C52H49N3O4S2.C13H13NO2S2/c1-52(37-53,61-51(60)39-17-3-2-4-18-39)28-27-50(56)59-36-38-33-40(57-31-15-13-29-54-46-23-9-5-19-42(46)43-20-6-10-24-47(43)54)35-41(34-38)58-32-16-14-30-55-48-25-11-7-21-44(48)45-22-8-12-26-49(45)55;1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-12,17-26,33-35H,13-16,27-32,36H2,1H3;2-6H,7-8H2,1H3,(H,15,16)
InChIKeyUVRZNJSIQKWQTJ-UHFFFAOYSA-N
XLogP16.08
TPSA139.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.50
LogP ≤ 516.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate with MolForge

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Related Compounds

[3-(benzenecarbonothioylsulfanyl)-3-cyanobutyl] formate
CID 177090643
[3-[3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoyl]oxy-5-[(Z)-1-hydroxy-3-oxo-3-phenylprop-1-enyl]phenyl] 3,5-bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methoxy]benzoate
CID 102185351
4-(4-carbazol-9-ylbutoxy)benzoic acid
CID 11631838
methyl 3-[4-[9-(3-ethoxy-3-oxopropyl)carbazol-2-yl]oxybutoxy]benzoate
CID 69332805
3-[2-[4-(3-acetamidophenoxy)butoxy]carbazol-9-yl]propanoic acid;3-[2-[4-(3-hydroxy-5-methoxyphenoxy)butoxy]carbazol-9-yl]propanoic acid
CID 87814105
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;4-(2-methylprop-2-enoyloxy)benzoic acid
CID 161198128
2-[28-(benzenecarbonothioylsulfanyl)-2-[6-carboxy-4-cyano-2,4-dimethyl-2-[2-(trimethylazaniumyl)ethoxycarbonyl]hexyl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecamethyl-29-oxo-29-[2-(trimethylazaniumyl)ethoxy]-4,6,8,10,12,14,16,18,20,22,24,26-dodecakis[2-(trimethylazaniumyl)ethoxycarbonyl]nonacosanoyl]oxyethyl-trimethylazanium
CID 132838605
4-[9-(7-cyanoheptyl)-1-propoxycarbazol-3-yl]oxybutanoic acid
CID 140998422
lithium;alumane;bis([3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methanol);9-(4-bromobutyl)carbazole;hydride;methyl 3,5-bis(4-carbazol-9-ylbutoxy)benzoate;methyl 3,5-dihydroxybenzoate
CID 160978500
9-[4-[2,3-bis(4-carbazol-9-ylbutoxy)-5-[[3-methyl-5-[[3,4,5-tris(4-carbazol-9-ylbutoxy)phenyl]methoxy]phenoxy]methyl]phenoxy]butyl]carbazole
CID 59270967
2-cyanopropan-2-yl 4-(2-dimethylphosphoryloxyethoxy)benzenecarbodithioate;6-[2-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]ethoxy]-6-oxohexanoic acid;4-[9-[4-(2-cyanopropan-2-ylsulfanylcarbothioyl)phenoxy]nonoxy]-4-oxobutanoic acid
CID 158282770
bis[[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl] 5-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]benzene-1,3-dicarboxylate
CID 102511121

Frequently Asked Questions

What is the IUPAC name of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
The IUPAC name of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate (CID 161206810) is 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate.
What is the SMILES notation for 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
The canonical SMILES for 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate is CC(C#N)(CCC(=O)O)SC(=S)c1ccccc1.CC(C#N)(CCC(=O)OCc1cc(OCCCCn2c3ccccc3c3ccccc32)cc(OCCCCn2c3ccccc3c3ccccc32)c1)SC(=S)c1ccccc1.
What is the InChIKey of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
The InChIKey is UVRZNJSIQKWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N3O4S2.C13H13NO2S2/c1-52(37-53,61-51(60)39-17-3-2-4-18-39)28-27-50(56)59-36-38-33-40(57-31-15-13-29-54-46-23-9-5-19-42(46)43-20-6-10-24-47(43)54)35-41(34-38)58-32-16-14-30-55-48-25-11-7-21-44(48)45-22-8-12-26-49(45)55;1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-12,17-26,33-35H,13-16,27-32,36H2,1H3;2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate?
4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate has a molecular weight of 1123.50 g/mol, XLogP of 16.08, 24 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoic acid;[3,5-bis(4-carbazol-9-ylbutoxy)phenyl]methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate is sourced from PubChem (CID 161206810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).