(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

C26H8F8N2O2S — CID 89196906

IUPAC(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
SMILESN#C/C(=C\c1ccc(-c2ccc(-n3c4c(F)c(F)c(F)c(F)c4c4c(F)c(F)c(F)c(F)c43)cc2)s1)C(=O)O
InChIInChI=1S/C26H8F8N2O2S/c27-16-14-15-17(28)19(30)21(32)23(34)25(15)36(24(14)22(33)20(31)18(16)29)11-3-1-9(2-4-11)13-6-5-12(39-13)7-10(8-35)26(37)38/h1-7H,(H,37,38)/b10-7+
InChIKeyVNLSIXSRZOHCBQ-JXMROGBWSA-N
MW564.41 g/mol
LogP7.62
Rot. Bonds4

About (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

(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 (PubChem CID 89196906) has the molecular formula C26H8F8N2O2S and a molecular weight of 564.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89196906
Molecular FormulaC26H8F8N2O2S
Molecular Weight564.41 g/mol
Exact Mass564.02
IUPAC Name(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
SMILESN#C/C(=C\c1ccc(-c2ccc(-n3c4c(F)c(F)c(F)c(F)c4c4c(F)c(F)c(F)c(F)c43)cc2)s1)C(=O)O
InChIInChI=1S/C26H8F8N2O2S/c27-16-14-15-17(28)19(30)21(32)23(34)25(15)36(24(14)22(33)20(31)18(16)29)11-3-1-9(2-4-11)13-6-5-12(39-13)7-10(8-35)26(37)38/h1-7H,(H,37,38)/b10-7+
InChIKeyVNLSIXSRZOHCBQ-JXMROGBWSA-N
XLogP7.62
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#C/C(=C\c1ccc(-c2ccc(-n3c4c(F)c(F)c(F)c(F)c4c4c(F)c(F)c(F)c(F)c43)cc2)s1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is VNLSIXSRZOHCBQ-JXMROGBWSA-N. The full InChI is InChI=1S/C26H8F8N2O2S/c27-16-14-15-17(28)19(30)21(32)23(34)25(15)36(24(14)22(33)20(31)18(16)29)11-3-1-9(2-4-11)13-6-5-12(39-13)7-10(8-35)26(37)38/h1-7H,(H,37,38)/b10-7+.
What are the key properties of (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?
(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 has a molecular weight of 564.41 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89196906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).