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

C35H37N3O — CID 22892304

IUPAC(2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-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)CCN4CCC3(C)C)OC(c2c(C)cc(C)cc2C)=C1
InChIInChI=1S/C35H37N3O/c1-22-15-23(2)32(24(3)16-22)31-20-26(30(21-36)37-8)19-27(39-31)10-9-25-17-28-33-29(18-25)35(6,7)12-14-38(33)13-11-34(28,4)5/h9-10,15-20H,11-14H2,1-7H3/b10-9+,30-26+
InChIKeyCGWJMPZDVQRJAE-USVGFDPOSA-N
MW515.70 g/mol
LogP8.45
Rot. Bonds3

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

(2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile (PubChem CID 22892304) has the molecular formula C35H37N3O and a molecular weight of 515.70 g/mol. Its IUPAC name is (2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile
PubChem CID22892304
Molecular FormulaC35H37N3O
Molecular Weight515.70 g/mol
Exact Mass515.29
IUPAC Name(2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-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)CCN4CCC3(C)C)OC(c2c(C)cc(C)cc2C)=C1
InChIInChI=1S/C35H37N3O/c1-22-15-23(2)32(24(3)16-22)31-20-26(30(21-36)37-8)19-27(39-31)10-9-25-17-28-33-29(18-25)35(6,7)12-14-38(33)13-11-34(28,4)5/h9-10,15-20H,11-14H2,1-7H3/b10-9+,30-26+
InChIKeyCGWJMPZDVQRJAE-USVGFDPOSA-N
XLogP8.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 58.45
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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile (CID 22892304) is (2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-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)CCN4CCC3(C)C)OC(c2c(C)cc(C)cc2C)=C1.
What is the InChIKey of (2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
The InChIKey is CGWJMPZDVQRJAE-USVGFDPOSA-N. The full InChI is InChI=1S/C35H37N3O/c1-22-15-23(2)32(24(3)16-22)31-20-26(30(21-36)37-8)19-27(39-31)10-9-25-17-28-33-29(18-25)35(6,7)12-14-38(33)13-11-34(28,4)5/h9-10,15-20H,11-14H2,1-7H3/b10-9+,30-26+.
What are the key properties of (2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile?
(2E)-2-isocyano-2-[2-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile has a molecular weight of 515.70 g/mol, XLogP of 8.45, 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-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-(2,4,6-trimethylphenyl)pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 22892304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).