(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

C34H26N2O2S2 — CID 159600266

IUPAC(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
SMILES[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc1C2(C)C)C(=O)O
InChIInChI=1S/C34H26N2O2S2/c1-21-10-14-24(15-11-21)36(23-8-6-5-7-9-23)25-16-12-22(13-17-25)30-20-28-32(40-30)31-27(34(28,2)3)18-26(39-31)19-29(35-4)33(37)38/h5-20H,1-3H3,(H,37,38)/b29-19-
InChIKeyAXUHTYARIAYKRL-CEUNXORHSA-N
MW558.73 g/mol
LogP9.91
Rot. Bonds6

About (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

(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 (PubChem CID 159600266) has the molecular formula C34H26N2O2S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159600266
Molecular FormulaC34H26N2O2S2
Molecular Weight558.73 g/mol
Exact Mass558.14
IUPAC Name(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
SMILES[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc1C2(C)C)C(=O)O
InChIInChI=1S/C34H26N2O2S2/c1-21-10-14-24(15-11-21)36(23-8-6-5-7-9-23)25-16-12-22(13-17-25)30-20-28-32(40-30)31-27(34(28,2)3)18-26(39-31)19-29(35-4)33(37)38/h5-20H,1-3H3,(H,37,38)/b29-19-
InChIKeyAXUHTYARIAYKRL-CEUNXORHSA-N
XLogP9.91
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 59.91
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-[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 with MolForge

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Related Compounds

(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(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-[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
(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(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
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
(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
2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 71231027
(Z)-3-[4,4-dimethyl-6-(4-methyl-N-(4-phenylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-3-[4,4-dimethyl-6-(4-phenyl-N-(3,4,5-trimethylphenyl)anilino)indeno[1,2-b]thiophen-2-yl]-2-isocyanoprop-2-enenitrile;(Z)-2-isocyano-3-[6'-(4-methyl-N-(4-methylphenyl)anilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-naphthalen-2-ylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile;(Z)-2-isocyano-3-[6'-(N-phenylanilino)spiro[fluorene-9,4'-indeno[1,2-b]thiophene]-2'-yl]prop-2-enenitrile
CID 158754583
10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide
CID 158761657
(Z)-3-[5-[4-[4-[2,2-bis(4-chlorophenyl)ethenyl]-N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[(E)-2-cyano-2-formyloxyethenyl]phenyl]-4-methylanilino)phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid;(Z)-3-[5-[4-(N-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]phenyl]-4-methylanilino)phenyl]-4-methylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 160582920

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc1C2(C)C)C(=O)O.
What is the InChIKey of (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?
The InChIKey is AXUHTYARIAYKRL-CEUNXORHSA-N. The full InChI is InChI=1S/C34H26N2O2S2/c1-21-10-14-24(15-11-21)36(23-8-6-5-7-9-23)25-16-12-22(13-17-25)30-20-28-32(40-30)31-27(34(28,2)3)18-26(39-31)19-29(35-4)33(37)38/h5-20H,1-3H3,(H,37,38)/b29-19-.
What are the key properties of (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?
(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 has a molecular weight of 558.73 g/mol, XLogP of 9.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159600266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).