(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile

C195H255N15O5Si5 — CID 162223707

IUPAC(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C[Si](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[Si](C)(C)C)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(c2ccc([Si](C)(C)C)cc2)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1
InChIInChI=1S/C47H59N3OSi.C42H57N3OSi.C41H55N3OSi.C33H43N3OSi.C32H41N3OSi/c1-9-10-11-18-46-19-22-47(23-20-46,24-21-46)42-32-35(41(33-48)49-5)31-37(51-42)15-12-34-29-39-43-40(30-34)45(4,26-28-50(43)27-25-44(39,2)3)36-13-16-38(17-14-36)52(6,7)8;1-9-10-11-14-41-15-18-42(19-16-41,20-17-41)37-28-32(36(29-43)44-5)27-33(46-37)13-12-31-25-34-38-35(26-31)40(4,30-47(6,7)8)22-24-45(38)23-21-39(34,2)3;1-8-9-10-14-40-15-18-41(19-16-40,20-17-40)37-27-32(36(28-42)43-4)26-33(45-37)12-11-30-24-34-31(29-46(5,6)7)13-22-44-23-21-39(2,3)35(25-30)38(34)44;1-31(2,3)29-20-24(28(21-34)35-7)19-25(37-29)12-11-23-17-26-30-27(18-23)33(6,22-38(8,9)10)14-16-36(30)15-13-32(26,4)5;1-31(2,3)29-19-24(28(20-33)34-6)18-25(36-29)11-10-22-16-26-23(21-37(7,8)9)12-14-35-15-13-32(4,5)27(17-22)30(26)35/h12-17,29-32H,9-11,18-28H2,1-4,6-8H3;12-13,25-28H,9-11,14-24,30H2,1-4,6-8H3;11-12,24-27,31H,8-10,13-23,29H2,1-3,5-7H3;11-12,17-20H,13-16,22H2,1-6,8-10H3;10-11,16-19,23H,12-15,21H2,1-5,7-9H3/b15-12+,41-35+;13-12+,36-32+;12-11+,36-32+;12-11+,28-24+;11-10+,28-24+
InChIKeyZULWXLFQVUXKLL-LEJBRLFRSA-N
MW3029.71 g/mol
LogP52.17
Rot. Bonds35

About (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile

(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile (PubChem CID 162223707) has the molecular formula C195H255N15O5Si5 and a molecular weight of 3029.71 g/mol. Its IUPAC name is (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile
PubChem CID162223707
Molecular FormulaC195H255N15O5Si5
Molecular Weight3029.71 g/mol
Exact Mass3026.90
IUPAC Name(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C[Si](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[Si](C)(C)C)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(c2ccc([Si](C)(C)C)cc2)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1
InChIInChI=1S/C47H59N3OSi.C42H57N3OSi.C41H55N3OSi.C33H43N3OSi.C32H41N3OSi/c1-9-10-11-18-46-19-22-47(23-20-46,24-21-46)42-32-35(41(33-48)49-5)31-37(51-42)15-12-34-29-39-43-40(30-34)45(4,26-28-50(43)27-25-44(39,2)3)36-13-16-38(17-14-36)52(6,7)8;1-9-10-11-14-41-15-18-42(19-16-41,20-17-41)37-28-32(36(29-43)44-5)27-33(46-37)13-12-31-25-34-38-35(26-31)40(4,30-47(6,7)8)22-24-45(38)23-21-39(34,2)3;1-8-9-10-14-40-15-18-41(19-16-40,20-17-40)37-27-32(36(28-42)43-4)26-33(45-37)12-11-30-24-34-31(29-46(5,6)7)13-22-44-23-21-39(2,3)35(25-30)38(34)44;1-31(2,3)29-20-24(28(21-34)35-7)19-25(37-29)12-11-23-17-26-30-27(18-23)33(6,22-38(8,9)10)14-16-36(30)15-13-32(26,4)5;1-31(2,3)29-19-24(28(20-33)34-6)18-25(36-29)11-10-22-16-26-23(21-37(7,8)9)12-14-35-15-13-32(4,5)27(17-22)30(26)35/h12-17,29-32H,9-11,18-28H2,1-4,6-8H3;12-13,25-28H,9-11,14-24,30H2,1-4,6-8H3;11-12,24-27,31H,8-10,13-23,29H2,1-3,5-7H3;11-12,17-20H,13-16,22H2,1-6,8-10H3;10-11,16-19,23H,12-15,21H2,1-5,7-9H3/b15-12+,41-35+;13-12+,36-32+;12-11+,36-32+;12-11+,28-24+;11-10+,28-24+
InChIKeyZULWXLFQVUXKLL-LEJBRLFRSA-N
XLogP52.17
TPSA203.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds35
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003029.71
LogP ≤ 552.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile (CID 162223707) is (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C(C)(C)C)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3C[Si](C)(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(C[Si](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[Si](C)(C)C)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.[C-]#[N+]/C(C#N)=C1\C=C(/C=C/c2cc3c4c(c2)C(C)(c2ccc([Si](C)(C)C)cc2)CCN4CCC3(C)C)OC(C23CCC(CCCCC)(CC2)CC3)=C1.
What is the InChIKey of (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile?
The InChIKey is ZULWXLFQVUXKLL-LEJBRLFRSA-N. The full InChI is InChI=1S/C47H59N3OSi.C42H57N3OSi.C41H55N3OSi.C33H43N3OSi.C32H41N3OSi/c1-9-10-11-18-46-19-22-47(23-20-46,24-21-46)42-32-35(41(33-48)49-5)31-37(51-42)15-12-34-29-39-43-40(30-34)45(4,26-28-50(43)27-25-44(39,2)3)36-13-16-38(17-14-36)52(6,7)8;1-9-10-11-14-41-15-18-42(19-16-41,20-17-41)37-28-32(36(29-43)44-5)27-33(46-37)13-12-31-25-34-38-35(26-31)40(4,30-47(6,7)8)22-24-45(38)23-21-39(34,2)3;1-8-9-10-14-40-15-18-41(19-16-40,20-17-40)37-27-32(36(28-42)43-4)26-33(45-37)12-11-30-24-34-31(29-46(5,6)7)13-22-44-23-21-39(2,3)35(25-30)38(34)44;1-31(2,3)29-20-24(28(21-34)35-7)19-25(37-29)12-11-23-17-26-30-27(18-23)33(6,22-38(8,9)10)14-16-36(30)15-13-32(26,4)5;1-31(2,3)29-19-24(28(20-33)34-6)18-25(36-29)11-10-22-16-26-23(21-37(7,8)9)12-14-35-15-13-32(4,5)27(17-22)30(26)35/h12-17,29-32H,9-11,18-28H2,1-4,6-8H3;12-13,25-28H,9-11,14-24,30H2,1-4,6-8H3;11-12,24-27,31H,8-10,13-23,29H2,1-3,5-7H3;11-12,17-20H,13-16,22H2,1-6,8-10H3;10-11,16-19,23H,12-15,21H2,1-5,7-9H3/b15-12+,41-35+;13-12+,36-32+;12-11+,36-32+;12-11+,28-24+;11-10+,28-24+.
What are the key properties of (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile?
(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile has a molecular weight of 3029.71 g/mol, XLogP of 52.17, 35 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-tert-butyl-6-[(E)-2-[4,4-dimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;(2E)-2-[2-tert-butyl-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-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-dimethyl-10-(trimethylsilylmethyl)-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-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(trimethylsilylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile;(2E)-2-isocyano-2-[2-(4-pentyl-1-bicyclo[2.2.2]octanyl)-6-[(E)-2-[4,4,10-trimethyl-10-(4-trimethylsilylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl]ethenyl]pyran-4-ylidene]acetonitrile is sourced from PubChem (CID 162223707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).