(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

C47H52N2O2S3 — CID 177400643

IUPAC(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCCCc1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)sc1-c1cc2c(s1)-c1sc(/C=C(/C#N)C(=O)O)cc1C2(C)C
InChIInChI=1S/C47H52N2O2S3/c1-10-11-12-13-14-15-16-28-22-40(49-37-19-17-30(45(2,3)4)23-33(37)34-24-31(46(5,6)7)18-20-38(34)49)54-41(28)39-26-36-43(53-39)42-35(47(36,8)9)25-32(52-42)21-29(27-48)44(50)51/h17-26H,10-16H2,1-9H3,(H,50,51)/b29-21-
InChIKeyQCHGXSRRUDZEGE-ANYBSYGZSA-N
MW773.15 g/mol
LogP14.43
Rot. Bonds11

About (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid

(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (PubChem CID 177400643) has the molecular formula C47H52N2O2S3 and a molecular weight of 773.15 g/mol. Its IUPAC name is (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
PubChem CID177400643
Molecular FormulaC47H52N2O2S3
Molecular Weight773.15 g/mol
Exact Mass772.32
IUPAC Name(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
SMILESCCCCCCCCc1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)sc1-c1cc2c(s1)-c1sc(/C=C(/C#N)C(=O)O)cc1C2(C)C
InChIInChI=1S/C47H52N2O2S3/c1-10-11-12-13-14-15-16-28-22-40(49-37-19-17-30(45(2,3)4)23-33(37)34-24-31(46(5,6)7)18-20-38(34)49)54-41(28)39-26-36-43(53-39)42-35(47(36,8)9)25-32(52-42)21-29(27-48)44(50)51/h17-26H,10-16H2,1-9H3,(H,50,51)/b29-21-
InChIKeyQCHGXSRRUDZEGE-ANYBSYGZSA-N
XLogP14.43
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.15
LogP ≤ 514.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid with MolForge

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Related Compounds

(Z)-3-[5-[5-[4-[bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)amino]phenyl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 142705449
(Z)-3-[5-[5-(4-carbazol-9-ylphenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 71022468
(E)-2-cyano-3-[5-[5-[5-[7-(3,6-ditert-butylcarbazol-9-yl)-9,9-dihexylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102104590
(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
(E)-3-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[5-[7-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid;(E)-3-[5-[7-(4-carbazol-9-ylphenyl)-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 158034721
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
(E)-2-cyano-3-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196907
(Z)-2-cyano-3-[10-[5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)thiophen-2-yl]-7,7-dihexyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177471061
(E)-2-cyano-3-[5-[5-[5-[5-(2,3-diphenyl-3,4-dihydropyrazol-5-yl)-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]-3-pentylthiophen-2-yl]prop-2-enoic acid
CID 118530785
(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]-3-(4-methoxybutyl)thiophen-2-yl]prop-2-enoic acid
CID 177416596
ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 123211704
2-[[5-[10-[5-(2,2-dicyanoethenyl)-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]methylidene]propanedinitrile
CID 122449623

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid (CID 177400643) is (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is CCCCCCCCc1cc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)sc1-c1cc2c(s1)-c1sc(/C=C(/C#N)C(=O)O)cc1C2(C)C.
What is the InChIKey of (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
The InChIKey is QCHGXSRRUDZEGE-ANYBSYGZSA-N. The full InChI is InChI=1S/C47H52N2O2S3/c1-10-11-12-13-14-15-16-28-22-40(49-37-19-17-30(45(2,3)4)23-33(37)34-24-31(46(5,6)7)18-20-38(34)49)54-41(28)39-26-36-43(53-39)42-35(47(36,8)9)25-32(52-42)21-29(27-48)44(50)51/h17-26H,10-16H2,1-9H3,(H,50,51)/b29-21-.
What are the key properties of (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid?
(Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid has a molecular weight of 773.15 g/mol, XLogP of 14.43, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[10-[5-(3,6-ditert-butylcarbazol-9-yl)-3-octylthiophen-2-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid is sourced from PubChem (CID 177400643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).