(2Z)-2-isocyano-2-[2-propan-2-yl-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

C29H33N3O — CID 59687697

About (2Z)-2-isocyano-2-[2-propan-2-yl-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

(2Z)-2-isocyano-2-[2-propan-2-yl-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 59687697) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[2-propan-2-yl-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: (2Z)-2-isocyano-2-[2-propan-2-yl-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: 59687697
• Molecular Formula: C29H33N3O
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.26
• IUPAC Name: (2Z)-2-isocyano-2-[2-propan-2-yl-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(C(C)C)=C1
• InChI: InChI=1S/C29H33N3O/c1-19(2)26-17-21(25(18-30)31-7)16-22(33-26)9-8-20-14-23-27-24(15-20)29(5,6)11-13-32(27)12-10-28(23,3)4/h8-9,14-17,19H,10-13H2,1-6H3/b9-8+,25-21+
• InChIKey: NZLZCWBBIWUKIL-HZOBEKRDSA-N
• XLogP: 7.02
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	7.02
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 (2Z)-2-isocyano-2-[2-propan-2-yl-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 (2Z)-2-isocyano-2-[2-propan-2-yl-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 59687697) is (2Z)-2-isocyano-2-[2-propan-2-yl-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 (2Z)-2-isocyano-2-[2-propan-2-yl-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 (2Z)-2-isocyano-2-[2-propan-2-yl-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(C(C)C)=C1.

What is the InChIKey of (2Z)-2-isocyano-2-[2-propan-2-yl-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 NZLZCWBBIWUKIL-HZOBEKRDSA-N. The full InChI is InChI=1S/C29H33N3O/c1-19(2)26-17-21(25(18-30)31-7)16-22(33-26)9-8-20-14-23-27-24(15-20)29(5,6)11-13-32(27)12-10-28(23,3)4/h8-9,14-17,19H,10-13H2,1-6H3/b9-8+,25-21+.

What are the key properties of (2Z)-2-isocyano-2-[2-propan-2-yl-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?

(2Z)-2-isocyano-2-[2-propan-2-yl-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 439.60 g/mol, XLogP of 7.02, 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-propan-2-yl-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 59687697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).