(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile

C212H263N15O5 — CID 161468886

About (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile

(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 161468886) has the molecular formula C212H263N15O5 and a molecular weight of 3101.54 g/mol. Its IUPAC name is (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 161468886
• Molecular Formula: C212H263N15O5
• Molecular Weight: 3101.54 g/mol
• Exact Mass: 3099.08
• IUPAC Name: (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C25CC6CC(CC(C6)C2)C5)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C25CC6CC(CC(C6)C2)C5)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C25CCC(CCCCC)(CC2)CC5)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C2(CCN4CCC3(C)C)C3CC4CC(C3)CC2C4)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C2(CCN4CCC3(C)C)C3CC4CC(C3)CC2C4)OC(C23CCC(CCCCC)(CC2)CC3)=C1
• InChI: InChI=1S/C48H61N3O.C46H57N3O.C42H55N3O.C39H47N3O.C37H43N3O/c1-6-7-8-11-46-12-15-47(16-13-46,17-14-46)42-28-37(41(32-49)50-5)27-38(52-42)10-9-33-25-39-43-40(26-33)45(4,19-21-51(43)20-18-44(39,2)3)48-29-34-22-35(30-48)24-36(23-34)31-48;1-5-6-7-10-44-11-14-45(15-12-44,16-13-44)41-29-34(40(30-47)48-4)28-37(50-41)9-8-31-26-38-42-39(27-31)46(18-20-49(42)19-17-43(38,2)3)35-22-32-21-33(24-35)25-36(46)23-32;1-9-10-11-14-41-15-18-42(19-16-41,20-17-41)40(7)22-24-45-23-21-39(5,6)33-25-30(26-34(40)37(33)45)12-13-32-27-31(35(29-43)44-8)28-36(46-32)38(2,3)4;1-36(2,3)34-20-29(33(24-40)41-7)19-30(43-34)9-8-25-17-31-35-32(18-25)38(6,11-13-42(35)12-10-37(31,4)5)39-21-26-14-27(22-39)16-28(15-26)23-39;1-35(2,3)33-21-26(32(22-38)39-6)20-29(41-33)8-7-23-18-30-34-31(19-23)37(10-12-40(34)11-9-36(30,4)5)27-14-24-13-25(16-27)17-28(37)15-24/h9-10,25-28,34-36H,6-8,11-24,29-31H2,1-4H3;8-9,26-29,32-33,35-36H,5-7,10-25H2,1-3H3;12-13,25-28H,9-11,14-24H2,1-7H3;8-9,17-20,26-28H,10-16,21-23H2,1-6H3;7-8,18-21,24-25,27-28H,9-17H2,1-5H3/b10-9+,41-37+;9-8+,40-34+;13-12+,35-31+;9-8+,33-29+;8-7+,32-26+
• InChIKey: WCUORPHXECEENJ-AKRMQXFPSA-N
• XLogP: 53.93
• TPSA: 203.10 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3101.54
LogP ≤ 5	53.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile (CID 161468886) is (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C25CC6CC(CC(C6)C2)C5)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C25CC6CC(CC(C6)C2)C5)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C25CCC(CCCCC)(CC2)CC5)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C2(CCN4CCC3(C)C)C3CC4CC(C3)CC2C4)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C2(CCN4CCC3(C)C)C3CC4CC(C3)CC2C4)OC(C23CCC(CCCCC)(CC2)CC3)=C1.

What is the InChIKey of (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

The InChIKey is WCUORPHXECEENJ-AKRMQXFPSA-N. The full InChI is InChI=1S/C48H61N3O.C46H57N3O.C42H55N3O.C39H47N3O.C37H43N3O/c1-6-7-8-11-46-12-15-47(16-13-46,17-14-46)42-28-37(41(32-49)50-5)27-38(52-42)10-9-33-25-39-43-40(26-33)45(4,19-21-51(43)20-18-44(39,2)3)48-29-34-22-35(30-48)24-36(23-34)31-48;1-5-6-7-10-44-11-14-45(15-12-44,16-13-44)41-29-34(40(30-47)48-4)28-37(50-41)9-8-31-26-38-42-39(27-31)46(18-20-49(42)19-17-43(38,2)3)35-22-32-21-33(24-35)25-36(46)23-32;1-9-10-11-14-41-15-18-42(19-16-41,20-17-41)40(7)22-24-45-23-21-39(5,6)33-25-30(26-34(40)37(33)45)12-13-32-27-31(35(29-43)44-8)28-36(46-32)38(2,3)4;1-36(2,3)34-20-29(33(24-40)41-7)19-30(43-34)9-8-25-17-31-35-32(18-25)38(6,11-13-42(35)12-10-37(31,4)5)39-21-26-14-27(22-39)16-28(15-26)23-39;1-35(2,3)33-21-26(32(22-38)39-6)20-29(41-33)8-7-23-18-30-34-31(19-23)37(10-12-40(34)11-9-36(30,4)5)27-14-24-13-25(16-27)17-28(37)15-24/h9-10,25-28,34-36H,6-8,11-24,29-31H2,1-4H3;8-9,26-29,32-33,35-36H,5-7,10-25H2,1-3H3;12-13,25-28H,9-11,14-24H2,1-7H3;8-9,17-20,26-28H,10-16,21-23H2,1-6H3;7-8,18-21,24-25,27-28H,9-17H2,1-5H3/b10-9+,41-37+;9-8+,40-34+;13-12+,35-31+;9-8+,33-29+;8-7+,32-26+.

What are the key properties of (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile?

(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 3101.54 g/mol, XLogP of 53.93, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-tert-butylpyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-[4-(1-adamantyl)-4,10,10-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(4-pentyl-1-bicyclo[2.2.2]octanyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-[(E)-2-(4,4-dimethylspiro[1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-10,2'-adamantane]-7-yl)ethenyl]-6-(4-pentyl-1-bicyclo[2.2.2]octanyl)pyran-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 161468886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).