(2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile

C33H35N3O — CID 59107490

IUPAC(2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C)(c2ccccc2)C1
InChIInChI=1S/C33H35N3O/c1-31(2)14-16-36-17-15-32(3,4)28-19-23(18-27(31)30(28)36)12-13-26-20-24(29(22-34)35-6)21-33(5,37-26)25-10-8-7-9-11-25/h7-13,18-20H,14-17,21H2,1-5H3/b13-12+,29-24+
InChIKeyPWNBVTBRIWOTQM-JLPOHZJHSA-N
MW489.66 g/mol
LogP7.79
Rot. Bonds3

About (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile

(2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile (PubChem CID 59107490) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile
PubChem CID59107490
Molecular FormulaC33H35N3O
Molecular Weight489.66 g/mol
Exact Mass489.28
IUPAC Name(2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C)(c2ccccc2)C1
InChIInChI=1S/C33H35N3O/c1-31(2)14-16-36-17-15-32(3,4)28-19-23(18-27(31)30(28)36)12-13-26-20-24(29(22-34)35-6)21-33(5,37-26)25-10-8-7-9-11-25/h7-13,18-20H,14-17,21H2,1-5H3/b13-12+,29-24+
InChIKeyPWNBVTBRIWOTQM-JLPOHZJHSA-N
XLogP7.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile (CID 59107490) is (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C)(c2ccccc2)C1.
What is the InChIKey of (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile?
The InChIKey is PWNBVTBRIWOTQM-JLPOHZJHSA-N. The full InChI is InChI=1S/C33H35N3O/c1-31(2)14-16-36-17-15-32(3,4)28-19-23(18-27(31)30(28)36)12-13-26-20-24(29(22-34)35-6)21-33(5,37-26)25-10-8-7-9-11-25/h7-13,18-20H,14-17,21H2,1-5H3/b13-12+,29-24+.
What are the key properties of (2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile?
(2Z)-2-isocyano-2-[2-methyl-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]-3H-pyran-4-ylidene]acetonitrile has a molecular weight of 489.66 g/mol, XLogP of 7.79, 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-methyl-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]-3H-pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59107490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).