(Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid

C54H56N2O2S3 — CID 129043393

IUPAC(Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCC(/C=C(\C)c1cc2sc3cc(/C=C(/C#N)C(=O)O)sc3c2s1)=C(C)\C(C)=C\C(CCCCCC)=C(/C)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C54H56N2O2S3/c1-7-9-11-13-19-40(30-36(4)49-33-51-53(61-49)52-50(60-51)32-44(59-52)31-42(34-55)54(57)58)37(5)35(3)29-41(20-14-12-10-8-2)38(6)39-25-27-43(28-26-39)56-47-23-17-15-21-45(47)46-22-16-18-24-48(46)56/h15-18,21-33H,7-14,19-20H2,1-6H3,(H,57,58)/b35-29+,36-30+,40-37+,41-38+,42-31-
InChIKeyVKIDRCYDDGFYOK-ZVPBTXSSSA-N
MW861.25 g/mol
LogP17.35
Rot. Bonds18

About (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid (PubChem CID 129043393) has the molecular formula C54H56N2O2S3 and a molecular weight of 861.25 g/mol. Its IUPAC name is (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
PubChem CID129043393
Molecular FormulaC54H56N2O2S3
Molecular Weight861.25 g/mol
Exact Mass860.35
IUPAC Name(Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid
SMILESCCCCCCC(/C=C(\C)c1cc2sc3cc(/C=C(/C#N)C(=O)O)sc3c2s1)=C(C)\C(C)=C\C(CCCCCC)=C(/C)c1ccc(-n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C54H56N2O2S3/c1-7-9-11-13-19-40(30-36(4)49-33-51-53(61-49)52-50(60-51)32-44(59-52)31-42(34-55)54(57)58)37(5)35(3)29-41(20-14-12-10-8-2)38(6)39-25-27-43(28-26-39)56-47-23-17-15-21-45(47)46-22-16-18-24-48(46)56/h15-18,21-33H,7-14,19-20H2,1-6H3,(H,57,58)/b35-29+,36-30+,40-37+,41-38+,42-31-
InChIKeyVKIDRCYDDGFYOK-ZVPBTXSSSA-N
XLogP17.35
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.25
LogP ≤ 517.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[5-[7-tert-butyl-10-[4-(dimethylamino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145985304
(Z)-2-cyano-3-[5-[5-[5-[5-(9-ethylcarbazol-3-yl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]prop-2-enoic acid
CID 71310872
(E)-3-[5-[7-tert-butyl-10-[4-(N-phenylanilino)phenyl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 145982532
MK-2 Dye
CID 71528224
2-Cyano-3-[5-(9-ethyl-9h-carbazol-3-yl)thiophen-2-yl]acrylic acid
CID 72385194
(Z)-3-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(9-phenylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 59403689
(E)-2-cyano-3-[3-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196861
(Z)-2-cyano-3-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluoro-3,4-dihydrocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89196899
(Z)-2-cyano-3-[3-hexyl-5-[3-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluoro-3,4-dihydrocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 89196900
(E)-2-cyano-3-[5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 89196906
(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-[4-hexyl-5-[4-hexyl-5-[4-(1,2,3,4,5,6,7,8-octafluorocarbazol-9-yl)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 143793348

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid (CID 129043393) is (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid is CCCCCCC(/C=C(\C)c1cc2sc3cc(/C=C(/C#N)C(=O)O)sc3c2s1)=C(C)\C(C)=C\C(CCCCCC)=C(/C)c1ccc(-n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is VKIDRCYDDGFYOK-ZVPBTXSSSA-N. The full InChI is InChI=1S/C54H56N2O2S3/c1-7-9-11-13-19-40(30-36(4)49-33-51-53(61-49)52-50(60-51)32-44(59-52)31-42(34-55)54(57)58)37(5)35(3)29-41(20-14-12-10-8-2)38(6)39-25-27-43(28-26-39)56-47-23-17-15-21-45(47)46-22-16-18-24-48(46)56/h15-18,21-33H,7-14,19-20H2,1-6H3,(H,57,58)/b35-29+,36-30+,40-37+,41-38+,42-31-.
What are the key properties of (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 861.25 g/mol, XLogP of 17.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[10-[(2E,4E,6E,8E)-8-[1-(4-carbazol-9-ylphenyl)ethylidene]-4-hexyl-5,6-dimethyltetradeca-2,4,6-trien-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 129043393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).