(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

C32H20F8N2O2S — CID 89196861

About (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

(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 (PubChem CID 89196861) has the molecular formula C32H20F8N2O2S and a molecular weight of 648.58 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 89196861
• Molecular Formula: C32H20F8N2O2S
• Molecular Weight: 648.58 g/mol
• Exact Mass: 648.11
• IUPAC Name: (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
• SMILES: CCCCCCc1cc(-c2ccc(-n3c4c(F)c(F)c(F)c(F)c4c4c(F)c(F)c(F)c(F)c43)cc2)sc1/C=C(\C#N)C(=O)O
• InChI: InChI=1S/C32H20F8N2O2S/c1-2-3-4-5-6-15-11-18(45-19(15)12-16(13-41)32(43)44)14-7-9-17(10-8-14)42-30-20(22(33)24(35)26(37)28(30)39)21-23(34)25(36)27(38)29(40)31(21)42/h7-12H,2-6H2,1H3,(H,43,44)/b16-12+
• InChIKey: CXZRWMZIGXPKRF-FOWTUZBSSA-N
• XLogP: 9.74
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.58
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCCCc1cc(-c2ccc(-n3c4c(F)c(F)c(F)c(F)c4c4c(F)c(F)c(F)c(F)c43)cc2)sc1/C=C(\C#N)C(=O)O.

What is the InChIKey of (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?

The InChIKey is CXZRWMZIGXPKRF-FOWTUZBSSA-N. The full InChI is InChI=1S/C32H20F8N2O2S/c1-2-3-4-5-6-15-11-18(45-19(15)12-16(13-41)32(43)44)14-7-9-17(10-8-14)42-30-20(22(33)24(35)26(37)28(30)39)21-23(34)25(36)27(38)29(40)31(21)42/h7-12H,2-6H2,1H3,(H,43,44)/b16-12+.

What are the key properties of (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?

(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 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-[3-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 89196861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).