(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid

C40H39NO2S7 — CID 177385531

IUPAC(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCSC1=C(SCCCCCC)SC(=Cc2ccc(-c3cc4sc5cc(-c6ccc(/C=C(/C#N)C(=O)O)cc6)sc5c4s3)cc2)S1
InChIInChI=1S/C40H39NO2S7/c1-3-5-7-9-19-44-39-40(45-20-10-8-6-4-2)50-35(49-39)22-27-13-17-29(18-14-27)32-24-34-37(48-32)36-33(46-34)23-31(47-36)28-15-11-26(12-16-28)21-30(25-41)38(42)43/h11-18,21-24H,3-10,19-20H2,1-2H3,(H,42,43)/b30-21-
InChIKeyOTCKFPOFSYMWBX-OFWBYEQRSA-N
MW790.23 g/mol
LogP15.04
Rot. Bonds17

About (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid

(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid (PubChem CID 177385531) has the molecular formula C40H39NO2S7 and a molecular weight of 790.23 g/mol. Its IUPAC name is (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid
PubChem CID177385531
Molecular FormulaC40H39NO2S7
Molecular Weight790.23 g/mol
Exact Mass789.10
IUPAC Name(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCSC1=C(SCCCCCC)SC(=Cc2ccc(-c3cc4sc5cc(-c6ccc(/C=C(/C#N)C(=O)O)cc6)sc5c4s3)cc2)S1
InChIInChI=1S/C40H39NO2S7/c1-3-5-7-9-19-44-39-40(45-20-10-8-6-4-2)50-35(49-39)22-27-13-17-29(18-14-27)32-24-34-37(48-32)36-33(46-34)23-31(47-36)28-15-11-26(12-16-28)21-30(25-41)38(42)43/h11-18,21-24H,3-10,19-20H2,1-2H3,(H,42,43)/b30-21-
InChIKeyOTCKFPOFSYMWBX-OFWBYEQRSA-N
XLogP15.04
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.23
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[5-[4-[1,2-bis[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-2-[4-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]ethyl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 102136904
(Z)-2-cyano-3-[10-[5-[5-[4-(2,2-diphenylethenyl)phenyl]-4-hexoxythiophen-2-yl]-4-hexoxythiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 143793412
(Z)-3-[4-[4-(1,3-benzodithiol-2-ylidenemethyl)phenyl]phenyl]-2-cyanoprop-2-enoic acid
CID 177389187
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
2-[[4-[7-[4-[[4,5-bis(decylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-9,9-dihexylfluoren-2-yl]phenyl]methylidene]-4,5-bis(decylsulfanyl)-1,3-dithiole
CID 122380987
4-(2-carboxy-2-cyanoethenyl)phenolate;trihexyl(tetradecyl)phosphanium
CID 67772573
(Z)-2-cyano-3-[4-[5-(10-methylphenothiazin-3-yl)thieno[3,2-b]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 171365975
(E)-2-cyano-3-[10-ethyl-7-(4-octoxyphenyl)phenothiazin-3-yl]prop-2-enoic acid
CID 102528085
2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid;N,N-dibutylbutan-1-amine
CID 173051232
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
(Z)-3-[5-[10-[5-[(E)-2-[4-(4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)anilino)phenyl]ethenyl]-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 177430623

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid (CID 177385531) is (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid is CCCCCCSC1=C(SCCCCCC)SC(=Cc2ccc(-c3cc4sc5cc(-c6ccc(/C=C(/C#N)C(=O)O)cc6)sc5c4s3)cc2)S1.
What is the InChIKey of (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid?
The InChIKey is OTCKFPOFSYMWBX-OFWBYEQRSA-N. The full InChI is InChI=1S/C40H39NO2S7/c1-3-5-7-9-19-44-39-40(45-20-10-8-6-4-2)50-35(49-39)22-27-13-17-29(18-14-27)32-24-34-37(48-32)36-33(46-34)23-31(47-36)28-15-11-26(12-16-28)21-30(25-41)38(42)43/h11-18,21-24H,3-10,19-20H2,1-2H3,(H,42,43)/b30-21-.
What are the key properties of (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid?
(Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid has a molecular weight of 790.23 g/mol, XLogP of 15.04, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[10-[4-[[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]methyl]phenyl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]phenyl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 177385531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).