(2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile

C38H37N3O — CID 59107505

IUPAC(2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C38H37N3O/c1-36(2)18-20-41-21-19-37(3,4)33-23-27(22-32(36)35(33)41)16-17-31-24-28(34(26-39)40-5)25-38(42-31,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-17,22-24H,18-21,25H2,1-4H3/b17-16+,34-28+
InChIKeyHFQPKORHDUHYTE-RLSJYKRSSA-N
MW551.73 g/mol
LogP8.81
Rot. Bonds4

About (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile

(2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile (PubChem CID 59107505) has the molecular formula C38H37N3O and a molecular weight of 551.73 g/mol. Its IUPAC name is (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile
PubChem CID59107505
Molecular FormulaC38H37N3O
Molecular Weight551.73 g/mol
Exact Mass551.29
IUPAC Name(2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C38H37N3O/c1-36(2)18-20-41-21-19-37(3,4)33-23-27(22-32(36)35(33)41)16-17-31-24-28(34(26-39)40-5)25-38(42-31,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-17,22-24H,18-21,25H2,1-4H3/b17-16+,34-28+
InChIKeyHFQPKORHDUHYTE-RLSJYKRSSA-N
XLogP8.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.81
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-[2,2-diphenyl-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]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile (CID 59107505) is (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile?
The InChIKey is HFQPKORHDUHYTE-RLSJYKRSSA-N. The full InChI is InChI=1S/C38H37N3O/c1-36(2)18-20-41-21-19-37(3,4)33-23-27(22-32(36)35(33)41)16-17-31-24-28(34(26-39)40-5)25-38(42-31,29-12-8-6-9-13-29)30-14-10-7-11-15-30/h6-17,22-24H,18-21,25H2,1-4H3/b17-16+,34-28+.
What are the key properties of (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile?
(2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile has a molecular weight of 551.73 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2,2-diphenyl-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]-2-isocyanoacetonitrile is sourced from PubChem (CID 59107505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).