(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

C38H27N3O2S — CID 59685468

IUPAC(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C38H27N3O2S/c1-39-36(38(42)43)27-35-25-26-37(44-35)28-17-19-32(20-18-28)41(31-15-9-4-10-16-31)34-23-21-33(22-24-34)40(29-11-5-2-6-12-29)30-13-7-3-8-14-30/h2-27H,(H,42,43)/b36-27-
InChIKeyXYKGJJKMWFUGCQ-RLANJUCJSA-N
MW589.72 g/mol
LogP10.70
Rot. Bonds9

About (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid

(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 59685468) has the molecular formula C38H27N3O2S and a molecular weight of 589.72 g/mol. Its IUPAC name is (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID59685468
Molecular FormulaC38H27N3O2S
Molecular Weight589.72 g/mol
Exact Mass589.18
IUPAC Name(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)s1)C(=O)O
InChIInChI=1S/C38H27N3O2S/c1-39-36(38(42)43)27-35-25-26-37(44-35)28-17-19-32(20-18-28)41(31-15-9-4-10-16-31)34-23-21-33(22-24-34)40(29-11-5-2-6-12-29)30-13-7-3-8-14-30/h2-27H,(H,42,43)/b36-27-
InChIKeyXYKGJJKMWFUGCQ-RLANJUCJSA-N
XLogP10.70
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.72
LogP ≤ 510.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 122232142
(E)-3-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2-(trifluoromethyl)prop-2-enoic acid
CID 102140999
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
(E)-2-cyano-3-[5-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 132594191
3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 76608055
2-isocyano-3-[5-(4-piperidin-1-ylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 91099524
(Z)-3-[5-[(E)-2-[4-[N-(2,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123941874
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]prop-2-enoic acid
CID 59561541
(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123219950
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
(Z)-2-isocyano-3-[5-[4-(N-phenylanilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]prop-2-enoic acid
CID 123911467
1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]-4-N-[4-(N-[4-(5-phenylthiophen-2-yl)phenyl]anilino)phenyl]benzene-1,4-diamine
CID 164820260

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid (CID 59685468) is (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(-c2ccc(N(c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)s1)C(=O)O.
What is the InChIKey of (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is XYKGJJKMWFUGCQ-RLANJUCJSA-N. The full InChI is InChI=1S/C38H27N3O2S/c1-39-36(38(42)43)27-35-25-26-37(44-35)28-17-19-32(20-18-28)41(31-15-9-4-10-16-31)34-23-21-33(22-24-34)40(29-11-5-2-6-12-29)30-13-7-3-8-14-30/h2-27H,(H,42,43)/b36-27-.
What are the key properties of (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid?
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 589.72 g/mol, XLogP of 10.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 59685468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).