(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

C52H35N3O2S3 — CID 102038732

IUPAC(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)s1)C(=O)O
InChIInChI=1S/C52H35N3O2S3/c53-35-38(52(56)57)33-45-29-30-47(58-45)48-31-32-49(59-48)50-34-46(36-21-25-43(26-22-36)54(39-13-5-1-6-14-39)40-15-7-2-8-16-40)51(60-50)37-23-27-44(28-24-37)55(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H,(H,56,57)/b38-33+
InChIKeyBOKDNMPCVKSDKY-NNIBMBRCSA-N
MW830.07 g/mol
LogP15.47
Rot. Bonds12

About (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid

(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (PubChem CID 102038732) has the molecular formula C52H35N3O2S3 and a molecular weight of 830.07 g/mol. Its IUPAC name is (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
PubChem CID102038732
Molecular FormulaC52H35N3O2S3
Molecular Weight830.07 g/mol
Exact Mass829.19
IUPAC Name(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)s1)C(=O)O
InChIInChI=1S/C52H35N3O2S3/c53-35-38(52(56)57)33-45-29-30-47(58-45)48-31-32-49(59-48)50-34-46(36-21-25-43(26-22-36)54(39-13-5-1-6-14-39)40-15-7-2-8-16-40)51(60-50)37-23-27-44(28-24-37)55(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H,(H,56,57)/b38-33+
InChIKeyBOKDNMPCVKSDKY-NNIBMBRCSA-N
XLogP15.47
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.07
LogP ≤ 515.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid (CID 102038732) is (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)s1)C(=O)O.
What is the InChIKey of (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is BOKDNMPCVKSDKY-NNIBMBRCSA-N. The full InChI is InChI=1S/C52H35N3O2S3/c53-35-38(52(56)57)33-45-29-30-47(58-45)48-31-32-49(59-48)50-34-46(36-21-25-43(26-22-36)54(39-13-5-1-6-14-39)40-15-7-2-8-16-40)51(60-50)37-23-27-44(28-24-37)55(41-17-9-3-10-18-41)42-19-11-4-12-20-42/h1-34H,(H,56,57)/b38-33+.
What are the key properties of (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid?
(E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 830.07 g/mol, XLogP of 15.47, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[5-[4,5-bis[4-(N-phenylanilino)phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 102038732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).