(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid

C40H23NO2S — CID 101466533

IUPAC(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C40H23NO2S/c41-23-26(40(42)43)22-27-18-21-34(44-27)28-19-20-33-37-29(28)16-9-17-32(37)38-35(24-10-3-1-4-11-24)30-14-7-8-15-31(30)36(39(33)38)25-12-5-2-6-13-25/h1-22H,(H,42,43)/b26-22+
InChIKeyJXIXENVJBAMVLV-XTCLZLMSSA-N
MW581.70 g/mol
LogP10.69
Rot. Bonds5

About (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 101466533) has the molecular formula C40H23NO2S and a molecular weight of 581.70 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid
PubChem CID101466533
Molecular FormulaC40H23NO2S
Molecular Weight581.70 g/mol
Exact Mass581.14
IUPAC Name(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)s1)C(=O)O
InChIInChI=1S/C40H23NO2S/c41-23-26(40(42)43)22-27-18-21-34(44-27)28-19-20-33-37-29(28)16-9-17-32(37)38-35(24-10-3-1-4-11-24)30-14-7-8-15-31(30)36(39(33)38)25-12-5-2-6-13-25/h1-22H,(H,42,43)/b26-22+
InChIKeyJXIXENVJBAMVLV-XTCLZLMSSA-N
XLogP10.69
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 510.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
(E)-3-[5-(4-bromophenyl)thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 33394644
(E)-2-cyano-3-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 71276286
(Z)-2-cyano-3-[5-(1-methyl-2-phenylindolizin-3-yl)thiophen-2-yl]prop-2-enoic acid
CID 177492700
(2E)-4,4-dimethyl-3-oxo-2-[(5-phenylthiophen-2-yl)methylidene]pentanenitrile
CID 9252278
[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-dimethoxy-phenylazanium
CID 87516236
3-[5-[5-[4-[bis(9,9-ditert-butylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 76609697
3-[5-[5-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 77386317
(E)-2-cyano-3-[5-[5-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253738
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(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
4-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]naphthalene-1-carbonitrile
CID 70847157

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid (CID 101466533) is (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2ccc3c4c(cccc24)-c2c-3c(-c3ccccc3)c3ccccc3c2-c2ccccc2)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid?
The InChIKey is JXIXENVJBAMVLV-XTCLZLMSSA-N. The full InChI is InChI=1S/C40H23NO2S/c41-23-26(40(42)43)22-27-18-21-34(44-27)28-19-20-33-37-29(28)16-9-17-32(37)38-35(24-10-3-1-4-11-24)30-14-7-8-15-31(30)36(39(33)38)25-12-5-2-6-13-25/h1-22H,(H,42,43)/b26-22+.
What are the key properties of (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 581.70 g/mol, XLogP of 10.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-(7,12-diphenylbenzo[k]fluoranthen-3-yl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 101466533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).