(2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

C32H33N3O — CID 59107486

IUPAC(2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(c2ccccc2)C1
InChIInChI=1S/C32H33N3O/c1-31(2)13-15-35-16-14-32(3,4)27-18-22(17-26(31)30(27)35)11-12-25-19-24(28(21-33)34-5)20-29(36-25)23-9-7-6-8-10-23/h6-12,17-19,29H,13-16,20H2,1-4H3/b12-11+,28-24+
InChIKeyZAKAMFYPRSOBNF-BFHDZJHJSA-N
MW475.64 g/mol
LogP7.61
Rot. Bonds3

About (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (PubChem CID 59107486) has the molecular formula C32H33N3O and a molecular weight of 475.64 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
PubChem CID59107486
Molecular FormulaC32H33N3O
Molecular Weight475.64 g/mol
Exact Mass475.26
IUPAC Name(2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(c2ccccc2)C1
InChIInChI=1S/C32H33N3O/c1-31(2)13-15-35-16-14-32(3,4)27-18-22(17-26(31)30(27)35)11-12-25-19-24(28(21-33)34-5)20-29(36-25)23-9-7-6-8-10-23/h6-12,17-19,29H,13-16,20H2,1-4H3/b12-11+,28-24+
InChIKeyZAKAMFYPRSOBNF-BFHDZJHJSA-N
XLogP7.61
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyljulolidin-4-yl-vinyl)-4H-pyran
CID 21889100
2-(2-Isopropyl-6-(2-(1,1,7,7-tetramethyl-2,3,6,7-tetrahydro-1H,5H-pyrido(3,2,1-ij)quinolin-9-yl)-vinyl)-pyran-4-ylidene)-malononitrile
CID 29946356
4-(Dicyanomethylene)-2-tert-butyl-6-(1,1,7,7-tetramethyl-julolidin-4-yl-vinyl)-4H-pyran
CID 53384274
1,2,2,3-Tetramethyl-6-(1,2,2,3-tetramethyl-3,4-dihydroquinolin-4-yl)-4-(2,2,2-trifluoroethoxy)-3,4-dihydroquinoline
CID 139243638
1,2,2,3-Tetramethyl-6-(1,2,2,3-tetramethyl-3,4-dihydroquinolin-4-yl)-4-[1,2,2,3-tetramethyl-4-(2,2,2-trifluoroethoxy)-3,4-dihydroquinolin-6-yl]-3,4-dihydroquinoline
CID 139243646
15-(3-Oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-trien-15-ylmethyl)-3-oxa-9-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),13(17),14-triene
CID 15261373
2-[4-(1-Azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-3-cyano-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 102145538
(2E)-2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 59422564
2-[2-[2-(6-Fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile
CID 72279848
2-[2-[(E)-2-(6-fluoro-3,3,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]propanedinitrile
CID 89042831
2-[3-cyano-4-[(E,3E)-3-[3-[(E)-2-(2,2,4,8,10,10-hexamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 102490036
7-[[4-(Methoxymethyl)phenyl]methyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 10335386

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile (CID 59107486) is (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(c2ccccc2)C1.
What is the InChIKey of (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
The InChIKey is ZAKAMFYPRSOBNF-BFHDZJHJSA-N. The full InChI is InChI=1S/C32H33N3O/c1-31(2)13-15-35-16-14-32(3,4)27-18-22(17-26(31)30(27)35)11-12-25-19-24(28(21-33)34-5)20-29(36-25)23-9-7-6-8-10-23/h6-12,17-19,29H,13-16,20H2,1-4H3/b12-11+,28-24+.
What are the key properties of (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile has a molecular weight of 475.64 g/mol, XLogP of 7.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-isocyano-2-[2-phenyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-2,3-dihydropyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59107486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).