(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C54H32N4O4S4 — CID 143197461

IUPAC(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C3=C=C=C(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7ccc(/C=C(\C#N)C(=O)O)s7)s6)cc5)cc4)C=C3)s2)s1)C(=O)O
InChIInChI=1S/C54H32N4O4S4/c55-33-37(53(59)60)31-45-23-25-49(63-45)51-29-27-47(65-51)35-11-15-41(16-12-35)57(39-7-3-1-4-8-39)43-19-21-44(22-20-43)58(40-9-5-2-6-10-40)42-17-13-36(14-18-42)48-28-30-52(66-48)50-26-24-46(64-50)32-38(34-56)54(61)62/h1-13,15-17,19-32H,(H,59,60)(H,61,62)/b37-31+,38-32+
InChIKeyVFQZNXDVWUIMAV-CBSZVXRSSA-N
MW929.14 g/mol
LogP14.82
Rot. Bonds14

About (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 143197461) has the molecular formula C54H32N4O4S4 and a molecular weight of 929.14 g/mol. Its IUPAC name is (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID143197461
Molecular FormulaC54H32N4O4S4
Molecular Weight929.14 g/mol
Exact Mass928.13
IUPAC Name(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(C3=C=C=C(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7ccc(/C=C(\C#N)C(=O)O)s7)s6)cc5)cc4)C=C3)s2)s1)C(=O)O
InChIInChI=1S/C54H32N4O4S4/c55-33-37(53(59)60)31-45-23-25-49(63-45)51-29-27-47(65-51)35-11-15-41(16-12-35)57(39-7-3-1-4-8-39)43-19-21-44(22-20-43)58(40-9-5-2-6-10-40)42-17-13-36(14-18-42)48-28-30-52(66-48)50-26-24-46(64-50)32-38(34-56)54(61)62/h1-13,15-17,19-32H,(H,59,60)(H,61,62)/b37-31+,38-32+
InChIKeyVFQZNXDVWUIMAV-CBSZVXRSSA-N
XLogP14.82
TPSA128.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.14
LogP ≤ 514.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 143197461) is (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(C3=C=C=C(N(c4ccccc4)c4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7ccc(/C=C(\C#N)C(=O)O)s7)s6)cc5)cc4)C=C3)s2)s1)C(=O)O.
What is the InChIKey of (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is VFQZNXDVWUIMAV-CBSZVXRSSA-N. The full InChI is InChI=1S/C54H32N4O4S4/c55-33-37(53(59)60)31-45-23-25-49(63-45)51-29-27-47(65-51)35-11-15-41(16-12-35)57(39-7-3-1-4-8-39)43-19-21-44(22-20-43)58(40-9-5-2-6-10-40)42-17-13-36(14-18-42)48-28-30-52(66-48)50-26-24-46(64-50)32-38(34-56)54(61)62/h1-13,15-17,19-32H,(H,59,60)(H,61,62)/b37-31+,38-32+.
What are the key properties of (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 929.14 g/mol, XLogP of 14.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[4-(N-[4-(N-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]cyclohexa-1,2,3,5-tetraen-1-yl]anilino)phenyl]anilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 143197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).