(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

C50H41N3O2S — CID 123941874

IUPAC(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
SMILES[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C)cc5C)cc4)cc3)c3ccc(C)cc3C)cc2)s1)C(=O)O
InChIInChI=1S/C50H41N3O2S/c1-34-11-29-48(36(3)31-34)52(41-9-7-6-8-10-41)43-22-16-39(17-23-43)40-18-24-44(25-19-40)53(49-30-12-35(2)32-37(49)4)42-20-13-38(14-21-42)15-26-45-27-28-46(56-45)33-47(51-5)50(54)55/h6-33H,1-4H3,(H,54,55)/b26-15+,47-33-
InChIKeyUNQDQMKORXIXCK-NZZPZWEASA-N
MW747.96 g/mol
LogP14.10
Rot. Bonds11

About (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

(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 (PubChem CID 123941874) has the molecular formula C50H41N3O2S and a molecular weight of 747.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123941874
Molecular FormulaC50H41N3O2S
Molecular Weight747.96 g/mol
Exact Mass747.29
IUPAC Name(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
SMILES[C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C)cc5C)cc4)cc3)c3ccc(C)cc3C)cc2)s1)C(=O)O
InChIInChI=1S/C50H41N3O2S/c1-34-11-29-48(36(3)31-34)52(41-9-7-6-8-10-41)43-22-16-39(17-23-43)40-18-24-44(25-19-40)53(49-30-12-35(2)32-37(49)4)42-20-13-38(14-21-42)15-26-45-27-28-46(56-45)33-47(51-5)50(54)55/h6-33H,1-4H3,(H,54,55)/b26-15+,47-33-
InChIKeyUNQDQMKORXIXCK-NZZPZWEASA-N
XLogP14.10
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 514.10
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'}

Analyze (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 with MolForge

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Related Compounds

(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
CID 59762718
(E)-2-cyano-3-[5-[(E)-2-[4-[(2,4-dimethylphenyl)-[4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]phenyl]methyl]phenyl]ethenyl]thiophen-2-yl]prop-2-enoic acid
CID 121373513
(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-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
2-cyano-3-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-[4-(N-(2,4-dimethylphenyl)anilino)phenyl]anilino]phenyl]ethenyl]phenyl]prop-2-enoic acid
CID 123460665
(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)-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)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(Z)-2-cyano-3-[5-[4-(N-[2-methyl-4-[3-methyl-4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 163823446
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
N-[4-[(E)-2-[2-[(E)-2-[4-[N-(2,4-dimethylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-2,4-dimethylaniline
CID 59833991
2,4-dimethyl-N-[4-[2-[10-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]anthracen-9-yl]ethenyl]phenyl]-N-(4-methylphenyl)aniline
CID 58177582

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C\c1ccc(/C=C/c2ccc(N(c3ccc(-c4ccc(N(c5ccccc5)c5ccc(C)cc5C)cc4)cc3)c3ccc(C)cc3C)cc2)s1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is UNQDQMKORXIXCK-NZZPZWEASA-N. The full InChI is InChI=1S/C50H41N3O2S/c1-34-11-29-48(36(3)31-34)52(41-9-7-6-8-10-41)43-22-16-39(17-23-43)40-18-24-44(25-19-40)53(49-30-12-35(2)32-37(49)4)42-20-13-38(14-21-42)15-26-45-27-28-46(56-45)33-47(51-5)50(54)55/h6-33H,1-4H3,(H,54,55)/b26-15+,47-33-.
What are the key properties of (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?
(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 has a molecular weight of 747.96 g/mol, XLogP of 14.10, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123941874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).