(E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid

C54H56N2O4S2 — CID 102288921

IUPAC(E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5c4C4C=CC5CC4)c4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C54H56N2O4S2/c1-3-5-7-9-31-59-44-27-23-42(24-28-44)56(43-25-29-45(30-26-43)60-32-10-8-6-4-2)41-21-19-39(20-22-41)51-49-37-15-17-38(18-16-37)50(49)53(62-51)52-48-36-13-11-35(12-14-36)47(48)46(61-52)33-40(34-55)54(57)58/h11,13,15,17,19-30,33,35-38H,3-10,12,14,16,18,31-32H2,1-2H3,(H,57,58)/b40-33+
InChIKeyVFIDCAZWBUEGPG-BZDUDJNJSA-N
MW861.19 g/mol
LogP15.58
Rot. Bonds19

About (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid (PubChem CID 102288921) has the molecular formula C54H56N2O4S2 and a molecular weight of 861.19 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
PubChem CID102288921
Molecular FormulaC54H56N2O4S2
Molecular Weight861.19 g/mol
Exact Mass860.37
IUPAC Name(E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5c4C4C=CC5CC4)c4c3C3C=CC4CC3)cc2)cc1
InChIInChI=1S/C54H56N2O4S2/c1-3-5-7-9-31-59-44-27-23-42(24-28-44)56(43-25-29-45(30-26-43)60-32-10-8-6-4-2)41-21-19-39(20-22-41)51-49-37-15-17-38(18-16-37)50(49)53(62-51)52-48-36-13-11-35(12-14-36)47(48)46(61-52)33-40(34-55)54(57)58/h11,13,15,17,19-30,33,35-38H,3-10,12,14,16,18,31-32H2,1-2H3,(H,57,58)/b40-33+
InChIKeyVFIDCAZWBUEGPG-BZDUDJNJSA-N
XLogP15.58
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.19
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid (CID 102288921) is (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)c5c4C4C=CC5CC4)c4c3C3C=CC4CC3)cc2)cc1.
What is the InChIKey of (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
The InChIKey is VFIDCAZWBUEGPG-BZDUDJNJSA-N. The full InChI is InChI=1S/C54H56N2O4S2/c1-3-5-7-9-31-59-44-27-23-42(24-28-44)56(43-25-29-45(30-26-43)60-32-10-8-6-4-2)41-21-19-39(20-22-41)51-49-37-15-17-38(18-16-37)50(49)53(62-51)52-48-36-13-11-35(12-14-36)47(48)46(61-52)33-40(34-55)54(57)58/h11,13,15,17,19-30,33,35-38H,3-10,12,14,16,18,31-32H2,1-2H3,(H,57,58)/b40-33+.
What are the key properties of (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid has a molecular weight of 861.19 g/mol, XLogP of 15.58, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-4-thiatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]prop-2-enoic acid is sourced from PubChem (CID 102288921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).