(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

C50H42N4O2 — CID 58660323

IUPAC(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
SMILES[C-]#[N+]/C(=C\c1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C50H42N4O2/c1-35-6-16-40(17-7-35)52(41-18-8-36(2)9-19-41)45-26-30-47(31-27-45)54(44-24-14-39(15-25-44)34-49(51-5)50(55)56)48-32-28-46(29-33-48)53(42-20-10-37(3)11-21-42)43-22-12-38(4)13-23-43/h6-34H,1-4H3,(H,55,56)/b49-34-
InChIKeyFTDBWNSAQBHBPZ-UGZLRZPTSA-N
MW730.91 g/mol
LogP13.67
Rot. Bonds11

About (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

(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 (PubChem CID 58660323) has the molecular formula C50H42N4O2 and a molecular weight of 730.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58660323
Molecular FormulaC50H42N4O2
Molecular Weight730.91 g/mol
Exact Mass730.33
IUPAC Name(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
SMILES[C-]#[N+]/C(=C\c1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C50H42N4O2/c1-35-6-16-40(17-7-35)52(41-18-8-36(2)9-19-41)45-26-30-47(31-27-45)54(44-24-14-39(15-25-44)34-49(51-5)50(55)56)48-32-28-46(29-33-48)53(42-20-10-37(3)11-21-42)43-22-12-38(4)13-23-43/h6-34H,1-4H3,(H,55,56)/b49-34-
InChIKeyFTDBWNSAQBHBPZ-UGZLRZPTSA-N
XLogP13.67
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 513.67
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

(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
CID 59762718
(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 157164674
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
3-[4-[4-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123648564
(E)-3-[4-(N-[4-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]-4-dodecylanilino)phenyl]phenyl]-4-dodecylanilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59858655
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(2Z,4E)-2-isocyano-5-[4-(N-phenylanilino)phenyl]penta-2,4-dienoic acid
CID 58675785
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636409
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C\c1ccc(N(c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)c2ccc(N(c3ccc(C)cc3)c3ccc(C)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is FTDBWNSAQBHBPZ-UGZLRZPTSA-N. The full InChI is InChI=1S/C50H42N4O2/c1-35-6-16-40(17-7-35)52(41-18-8-36(2)9-19-41)45-26-30-47(31-27-45)54(44-24-14-39(15-25-44)34-49(51-5)50(55)56)48-32-28-46(29-33-48)53(42-20-10-37(3)11-21-42)43-22-12-38(4)13-23-43/h6-34H,1-4H3,(H,55,56)/b49-34-.
What are the key properties of (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?
(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 has a molecular weight of 730.91 g/mol, XLogP of 13.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58660323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).