(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C87H122N2O3S4 — CID 59403697

IUPAC(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCCCCCc1cc(-c2sc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)cc4CCCCCCCCCCCC)cc3CCCCCCCCCCCC)cc2CCCCCCCCCCCC)sc1-c1ccc2c(c1)c1c3ccc(OC)cc3ccc1n2CC
InChIInChI=1S/C87H122N2O3S4/c1-7-12-16-20-24-28-32-36-40-44-48-67-59-74(60-72(65-88)87(90)91)93-84(67)79-63-69(50-46-42-38-34-30-26-22-18-14-9-3)86(95-79)81-64-70(51-47-43-39-35-31-27-23-19-15-10-4)85(96-81)80-62-68(49-45-41-37-33-29-25-21-17-13-8-2)83(94-80)71-53-56-77-76(61-71)82-75-55-54-73(92-6)58-66(75)52-57-78(82)89(77)11-5/h52-64H,7-51H2,1-6H3,(H,90,91)/b72-60+
InChIKeyKCBXRDBCNOIWSJ-GSWQKZQDSA-N
MW1372.21 g/mol
LogP29.74
Rot. Bonds52

About (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 59403697) has the molecular formula C87H122N2O3S4 and a molecular weight of 1372.21 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID59403697
Molecular FormulaC87H122N2O3S4
Molecular Weight1372.21 g/mol
Exact Mass1370.83
IUPAC Name(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCCCCCCCCCCCc1cc(-c2sc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)cc4CCCCCCCCCCCC)cc3CCCCCCCCCCCC)cc2CCCCCCCCCCCC)sc1-c1ccc2c(c1)c1c3ccc(OC)cc3ccc1n2CC
InChIInChI=1S/C87H122N2O3S4/c1-7-12-16-20-24-28-32-36-40-44-48-67-59-74(60-72(65-88)87(90)91)93-84(67)79-63-69(50-46-42-38-34-30-26-22-18-14-9-3)86(95-79)81-64-70(51-47-43-39-35-31-27-23-19-15-10-4)85(96-81)80-62-68(49-45-41-37-33-29-25-21-17-13-8-2)83(94-80)71-53-56-77-76(61-71)82-75-55-54-73(92-6)58-66(75)52-57-78(82)89(77)11-5/h52-64H,7-51H2,1-6H3,(H,90,91)/b72-60+
InChIKeyKCBXRDBCNOIWSJ-GSWQKZQDSA-N
XLogP29.74
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds52
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001372.21
LogP ≤ 529.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 59403697) is (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCCCCCCCCCCCc1cc(-c2sc(-c3sc(-c4sc(/C=C(\C#N)C(=O)O)cc4CCCCCCCCCCCC)cc3CCCCCCCCCCCC)cc2CCCCCCCCCCCC)sc1-c1ccc2c(c1)c1c3ccc(OC)cc3ccc1n2CC.
What is the InChIKey of (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is KCBXRDBCNOIWSJ-GSWQKZQDSA-N. The full InChI is InChI=1S/C87H122N2O3S4/c1-7-12-16-20-24-28-32-36-40-44-48-67-59-74(60-72(65-88)87(90)91)93-84(67)79-63-69(50-46-42-38-34-30-26-22-18-14-9-3)86(95-79)81-64-70(51-47-43-39-35-31-27-23-19-15-10-4)85(96-81)80-62-68(49-45-41-37-33-29-25-21-17-13-8-2)83(94-80)71-53-56-77-76(61-71)82-75-55-54-73(92-6)58-66(75)52-57-78(82)89(77)11-5/h52-64H,7-51H2,1-6H3,(H,90,91)/b72-60+.
What are the key properties of (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 1372.21 g/mol, XLogP of 29.74, 52 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(7-ethyl-3-methoxybenzo[c]carbazol-10-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 59403697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).