(2E)-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]pyran-4-ylidene]acetonitrile

C32H31N3O — CID 59918809

About (2E)-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]pyran-4-ylidene]acetonitrile

(2E)-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]pyran-4-ylidene]acetonitrile (PubChem CID 59918809) has the molecular formula C32H31N3O and a molecular weight of 473.62 g/mol. Its IUPAC name is (2E)-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]pyran-4-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2E)-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]pyran-4-ylidene]acetonitrile
• PubChem CID: 59918809
• Molecular Formula: C32H31N3O
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.25
• IUPAC Name: (2E)-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]pyran-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
• InChI: InChI=1S/C32H31N3O/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/h6-12,17-20H,13-16H2,1-4H3/b12-11+,28-24+
• InChIKey: HZDOWLKSSXNTIZ-BFHDZJHJSA-N
• XLogP: 7.52
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-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]pyran-4-ylidene]acetonitrile?

The IUPAC name of (2E)-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]pyran-4-ylidene]acetonitrile (CID 59918809) is (2E)-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]pyran-4-ylidene]acetonitrile.

What is the SMILES notation for (2E)-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]pyran-4-ylidene]acetonitrile?

The canonical SMILES for (2E)-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]pyran-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 (2E)-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]pyran-4-ylidene]acetonitrile?

The InChIKey is HZDOWLKSSXNTIZ-BFHDZJHJSA-N. The full InChI is InChI=1S/C32H31N3O/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/h6-12,17-20H,13-16H2,1-4H3/b12-11+,28-24+.

What are the key properties of (2E)-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]pyran-4-ylidene]acetonitrile?

(2E)-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]pyran-4-ylidene]acetonitrile has a molecular weight of 473.62 g/mol, XLogP of 7.52, 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-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]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 59918809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).