(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

C32H20F8N2O2S — CID 89196907

IUPAC(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
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1ccc(-n2c3c(F)c(F)c(F)c(F)c3c3c(F)c(F)c(F)c(F)c32)cc1
InChIInChI=1S/C32H20F8N2O2S/c1-2-3-4-5-6-15-11-18(12-16(13-41)32(43)44)45-31(15)14-7-9-17(10-8-14)42-29-19(21(33)23(35)25(37)27(29)39)20-22(34)24(36)26(38)28(40)30(20)42/h7-12H,2-6H2,1H3,(H,43,44)/b16-12+
InChIKeyQAIIVRFTNQFRRB-FOWTUZBSSA-N
MW648.58 g/mol
LogP9.74
Rot. Bonds9

About (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

(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 (PubChem CID 89196907) has the molecular formula C32H20F8N2O2S and a molecular weight of 648.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89196907
Molecular FormulaC32H20F8N2O2S
Molecular Weight648.58 g/mol
Exact Mass648.11
IUPAC Name(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
SMILESCCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1ccc(-n2c3c(F)c(F)c(F)c(F)c3c3c(F)c(F)c(F)c(F)c32)cc1
InChIInChI=1S/C32H20F8N2O2S/c1-2-3-4-5-6-15-11-18(12-16(13-41)32(43)44)45-31(15)14-7-9-17(10-8-14)42-29-19(21(33)23(35)25(37)27(29)39)20-22(34)24(36)26(38)28(40)30(20)42/h7-12H,2-6H2,1H3,(H,43,44)/b16-12+
InChIKeyQAIIVRFTNQFRRB-FOWTUZBSSA-N
XLogP9.74
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCc1cc(/C=C(\C#N)C(=O)O)sc1-c1ccc(-n2c3c(F)c(F)c(F)c(F)c3c3c(F)c(F)c(F)c(F)c32)cc1.
What is the InChIKey of (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?
The InChIKey is QAIIVRFTNQFRRB-FOWTUZBSSA-N. The full InChI is InChI=1S/C32H20F8N2O2S/c1-2-3-4-5-6-15-11-18(12-16(13-41)32(43)44)45-31(15)14-7-9-17(10-8-14)42-29-19(21(33)23(35)25(37)27(29)39)20-22(34)24(36)26(38)28(40)30(20)42/h7-12H,2-6H2,1H3,(H,43,44)/b16-12+.
What are the key properties of (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?
(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 has a molecular weight of 648.58 g/mol, XLogP of 9.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89196907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).