(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

C52H56F3NO2S3 — CID 59403689

IUPAC(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
SMILESCCCCCCc1cc(-c2sc(-c3sc(/C=C(/C(=O)O)C(F)(F)F)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C52H56F3NO2S3/c1-4-7-10-14-21-35-30-40(34-43(51(57)58)52(53,54)55)59-49(35)46-33-37(23-16-12-9-6-3)50(61-46)47-32-36(22-15-11-8-5-2)48(60-47)38-28-29-45-42(31-38)41-26-19-20-27-44(41)56(45)39-24-17-13-18-25-39/h13,17-20,24-34H,4-12,14-16,21-23H2,1-3H3,(H,57,58)/b43-34-
InChIKeyFUIKWDFRYUPHAB-FCSWHQHPSA-N
MW880.22 g/mol
LogP17.37
Rot. Bonds21

About (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

(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 (PubChem CID 59403689) has the molecular formula C52H56F3NO2S3 and a molecular weight of 880.22 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59403689
Molecular FormulaC52H56F3NO2S3
Molecular Weight880.22 g/mol
Exact Mass879.34
IUPAC Name(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
SMILESCCCCCCc1cc(-c2sc(-c3sc(/C=C(/C(=O)O)C(F)(F)F)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C52H56F3NO2S3/c1-4-7-10-14-21-35-30-40(34-43(51(57)58)52(53,54)55)59-49(35)46-33-37(23-16-12-9-6-3)50(61-46)47-32-36(22-15-11-8-5-2)48(60-47)38-28-29-45-42(31-38)41-26-19-20-27-44(41)56(45)39-24-17-13-18-25-39/h13,17-20,24-34H,4-12,14-16,21-23H2,1-3H3,(H,57,58)/b43-34-
InChIKeyFUIKWDFRYUPHAB-FCSWHQHPSA-N
XLogP17.37
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.22
LogP ≤ 517.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCc1cc(-c2sc(-c3sc(/C=C(/C(=O)O)C(F)(F)F)cc3CCCCCC)cc2CCCCCC)sc1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of (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?
The InChIKey is FUIKWDFRYUPHAB-FCSWHQHPSA-N. The full InChI is InChI=1S/C52H56F3NO2S3/c1-4-7-10-14-21-35-30-40(34-43(51(57)58)52(53,54)55)59-49(35)46-33-37(23-16-12-9-6-3)50(61-46)47-32-36(22-15-11-8-5-2)48(60-47)38-28-29-45-42(31-38)41-26-19-20-27-44(41)56(45)39-24-17-13-18-25-39/h13,17-20,24-34H,4-12,14-16,21-23H2,1-3H3,(H,57,58)/b43-34-.
What are the key properties of (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?
(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 has a molecular weight of 880.22 g/mol, XLogP of 17.37, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59403689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).