(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

C42H36F8N2O2S2 — CID 89196899

IUPAC(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
SMILESCCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)cc2CCCCCC)sc1-c1ccc(-n2c3c(c4c(F)c(F)c(F)c(F)c42)C(F)C(F)C(F)=C3F)cc1
InChIInChI=1S/C42H36F8N2O2S2/c1-3-5-7-9-11-22-17-26(18-24(20-51)42(53)54)55-41(22)27-19-23(12-10-8-6-4-2)40(56-27)21-13-15-25(16-14-21)52-38-28(30(43)32(45)34(47)36(38)49)29-31(44)33(46)35(48)37(50)39(29)52/h13-19,30,32H,3-12H2,1-2H3,(H,53,54)/b24-18-
InChIKeyQIKLROVUXVGFIM-MOHJPFBDSA-N
MW816.88 g/mol
LogP13.85
Rot. Bonds15

About (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

(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 (PubChem CID 89196899) has the molecular formula C42H36F8N2O2S2 and a molecular weight of 816.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89196899
Molecular FormulaC42H36F8N2O2S2
Molecular Weight816.88 g/mol
Exact Mass816.21
IUPAC Name(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
SMILESCCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)cc2CCCCCC)sc1-c1ccc(-n2c3c(c4c(F)c(F)c(F)c(F)c42)C(F)C(F)C(F)=C3F)cc1
InChIInChI=1S/C42H36F8N2O2S2/c1-3-5-7-9-11-22-17-26(18-24(20-51)42(53)54)55-41(22)27-19-23(12-10-8-6-4-2)40(56-27)21-13-15-25(16-14-21)52-38-28(30(43)32(45)34(47)36(38)49)29-31(44)33(46)35(48)37(50)39(29)52/h13-19,30,32H,3-12H2,1-2H3,(H,53,54)/b24-18-
InChIKeyQIKLROVUXVGFIM-MOHJPFBDSA-N
XLogP13.85
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.88
LogP ≤ 513.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCc1cc(-c2sc(/C=C(/C#N)C(=O)O)cc2CCCCCC)sc1-c1ccc(-n2c3c(c4c(F)c(F)c(F)c(F)c42)C(F)C(F)C(F)=C3F)cc1.
What is the InChIKey of (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?
The InChIKey is QIKLROVUXVGFIM-MOHJPFBDSA-N. The full InChI is InChI=1S/C42H36F8N2O2S2/c1-3-5-7-9-11-22-17-26(18-24(20-51)42(53)54)55-41(22)27-19-23(12-10-8-6-4-2)40(56-27)21-13-15-25(16-14-21)52-38-28(30(43)32(45)34(47)36(38)49)29-31(44)33(46)35(48)37(50)39(29)52/h13-19,30,32H,3-12H2,1-2H3,(H,53,54)/b24-18-.
What are the key properties of (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?
(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 has a molecular weight of 816.88 g/mol, XLogP of 13.85, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89196899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).