(2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile

C36H39N3O — CID 20599404

IUPAC(2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4C(C)(C)CC3C)OC(c2c(C)cc(C)cc2C)=C1
InChIInChI=1S/C36H39N3O/c1-22-14-23(2)33(24(3)15-22)32-19-27(31(21-37)38-9)18-28(40-32)11-10-26-16-29-25(4)20-36(7,8)39-13-12-35(5,6)30(17-26)34(29)39/h10-11,14-19,25H,12-13,20H2,1-8H3/b11-10+,31-27+
InChIKeyZXUHTJSJOGVROV-ZHPXUUEWSA-N
MW529.73 g/mol
LogP9.05
Rot. Bonds3

About (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile

(2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile (PubChem CID 20599404) has the molecular formula C36H39N3O and a molecular weight of 529.73 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile
PubChem CID20599404
Molecular FormulaC36H39N3O
Molecular Weight529.73 g/mol
Exact Mass529.31
IUPAC Name(2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4C(C)(C)CC3C)OC(c2c(C)cc(C)cc2C)=C1
InChIInChI=1S/C36H39N3O/c1-22-14-23(2)33(24(3)15-22)32-19-27(31(21-37)38-9)18-28(40-32)11-10-26-16-29-25(4)20-36(7,8)39-13-12-35(5,6)30(17-26)34(29)39/h10-11,14-19,25H,12-13,20H2,1-8H3/b11-10+,31-27+
InChIKeyZXUHTJSJOGVROV-ZHPXUUEWSA-N
XLogP9.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.73
LogP ≤ 59.05
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 (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile (CID 20599404) is (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4C(C)(C)CC3C)OC(c2c(C)cc(C)cc2C)=C1.
What is the InChIKey of (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
The InChIKey is ZXUHTJSJOGVROV-ZHPXUUEWSA-N. The full InChI is InChI=1S/C36H39N3O/c1-22-14-23(2)33(24(3)15-22)32-19-27(31(21-37)38-9)18-28(40-32)11-10-26-16-29-25(4)20-36(7,8)39-13-12-35(5,6)30(17-26)34(29)39/h10-11,14-19,25H,12-13,20H2,1-8H3/b11-10+,31-27+.
What are the key properties of (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
(2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile has a molecular weight of 529.73 g/mol, XLogP of 9.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-isocyano-2-[2-[(E)-2-(2,2,4,10,10-pentamethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 20599404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).