2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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

C101H108N12O4 — CID 157218776

About 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 157218776) has the molecular formula C101H108N12O4 and a molecular weight of 1554.05 g/mol. Its IUPAC name is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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: 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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: 157218776
• Molecular Formula: C101H108N12O4
• Molecular Weight: 1554.05 g/mol
• Exact Mass: 1552.86
• IUPAC Name: 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[C-]#[N+]C(C#N)C1C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1
• InChI: InChI=1S/C30H35N3O.C29H33N3O.C23H23N3O.C19H17N3O/c1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-19(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;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4/h9-10,15-18H,11-14H2,1-7H3;8-9,14-17,19H,10-13H2,1-6H3;7-8,11-14,20,22H,3-6,9-10H2,1H3;5-12H,1,3-4H3/b10-9+,25-21-;9-8+,25-21-;8-7+;10-7+,19-16+
• InChIKey: ASSRCUVYHSSUCM-CWHXCYLJSA-N
• XLogP: 23.35
• TPSA: 162.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1554.05
LogP ≤ 5	23.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 157218776) is 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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)C)=C1.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(C)OC(/C=C/c2ccc(N(C)C)cc2)=C1.[C-]#[N+]C(C#N)C1C=C(C)OC(/C=C/c2cc3c4c(c2)CCCN4CCC3)=C1.

What is the InChIKey of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 ASSRCUVYHSSUCM-CWHXCYLJSA-N. The full InChI is InChI=1S/C30H35N3O.C29H33N3O.C23H23N3O.C19H17N3O/c1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-19(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;1-16-11-20(22(15-24)25-2)14-21(27-16)8-7-17-12-18-5-3-9-26-10-4-6-19(13-17)23(18)26;1-14-11-16(19(13-20)21-2)12-18(23-14)10-7-15-5-8-17(9-6-15)22(3)4/h9-10,15-18H,11-14H2,1-7H3;8-9,14-17,19H,10-13H2,1-6H3;7-8,11-14,20,22H,3-6,9-10H2,1H3;5-12H,1,3-4H3/b10-9+,25-21-;9-8+,25-21-;8-7+;10-7+,19-16+.

What are the key properties of 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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?

2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 1554.05 g/mol, XLogP of 23.35, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methyl-4H-pyran-4-yl]-2-isocyanoacetonitrile;(2Z)-2-[2-tert-butyl-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]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-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 157218776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).