(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate

C64H66N6O8 — CID 158825731

IUPAC(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CN2/C(=C/C=C3C(=O)OC4(OC3=O)C3CC5CC(C3)CC4C5)C(C)(C)c3ccccc32)cc1.[C-]#[N+]/C(C#N)=C1/OC(C)(C)O/C(=C(\C#N)[N+]#[C-])C1=C/C=C1/N(CCCC)c2ccccc2C1(C)C
InChIInChI=1S/C36H39NO6.C28H27N5O2/c1-21(2)41-32(38)25-11-9-22(10-12-25)20-37-30-8-6-5-7-29(30)35(3,4)31(37)14-13-28-33(39)42-36(43-34(28)40)26-16-23-15-24(18-26)19-27(36)17-23;1-8-9-16-33-23-13-11-10-12-20(23)27(2,3)24(33)15-14-19-25(21(17-29)31-6)34-28(4,5)35-26(19)22(18-30)32-7/h5-14,21,23-24,26-27H,15-20H2,1-4H3;10-15H,8-9,16H2,1-5H3/b28-13-,31-14+;24-15+,25-21+,26-22+
InChIKeyIWKXQKMIJFAKSK-VYYKGDDLSA-N
MW1047.27 g/mol
LogP13.10
Rot. Bonds9

About (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate

(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate (PubChem CID 158825731) has the molecular formula C64H66N6O8 and a molecular weight of 1047.27 g/mol. Its IUPAC name is (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate.

Molecular Properties

Compound Name(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
PubChem CID158825731
Molecular FormulaC64H66N6O8
Molecular Weight1047.27 g/mol
Exact Mass1046.49
IUPAC Name(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
SMILESCC(C)OC(=O)c1ccc(CN2/C(=C/C=C3C(=O)OC4(OC3=O)C3CC5CC(C3)CC4C5)C(C)(C)c3ccccc32)cc1.[C-]#[N+]/C(C#N)=C1/OC(C)(C)O/C(=C(\C#N)[N+]#[C-])C1=C/C=C1/N(CCCC)c2ccccc2C1(C)C
InChIInChI=1S/C36H39NO6.C28H27N5O2/c1-21(2)41-32(38)25-11-9-22(10-12-25)20-37-30-8-6-5-7-29(30)35(3,4)31(37)14-13-28-33(39)42-36(43-34(28)40)26-16-23-15-24(18-26)19-27(36)17-23;1-8-9-16-33-23-13-11-10-12-20(23)27(2,3)24(33)15-14-19-25(21(17-29)31-6)34-28(4,5)35-26(19)22(18-30)32-7/h5-14,21,23-24,26-27H,15-20H2,1-4H3;10-15H,8-9,16H2,1-5H3/b28-13-,31-14+;24-15+,25-21+,26-22+
InChIKeyIWKXQKMIJFAKSK-VYYKGDDLSA-N
XLogP13.10
TPSA160.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.27
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate with MolForge

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Related Compounds

8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
4-[[(2E)-3,3-dimethyl-2-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]indol-1-yl]methyl]benzoate
CID 132522449
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)
CID 162284646
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopenta-1,3-dien-1-yl-2-phenyl-1,3-dioxane-4,6-dione
CID 89068646
2-[4-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)-1-cyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177470554
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
dibutyl-[4-[(2E,4Z)-1-[4-[[2-[2-(5-cyano-4-methyl-2,6-dioxo-1-prop-1-en-2-yl-3-pyridinylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]-5-[4-(dibutylamino)phenyl]-5-[4-[[2-[2-[5-isocyano-1-(2-methoxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]ethylidene]-3,3-dimethylindol-1-yl]methyl]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 59978805
1-butyl-2,6-dioxo-4-(trifluoromethyl)-5-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyridine-3-carbonitrile
CID 76797282
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
(2E)-1-butyl-2-[(E)-3-(1-butyl-3,3-dimethyl-2H-indol-2-yl)prop-2-enylidene]-3,3-dimethylindole
CID 58898863

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
The IUPAC name of (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate (CID 158825731) is (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate.
What is the SMILES notation for (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
The canonical SMILES for (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate is CC(C)OC(=O)c1ccc(CN2/C(=C/C=C3C(=O)OC4(OC3=O)C3CC5CC(C3)CC4C5)C(C)(C)c3ccccc32)cc1.[C-]#[N+]/C(C#N)=C1/OC(C)(C)O/C(=C(\C#N)[N+]#[C-])C1=C/C=C1/N(CCCC)c2ccccc2C1(C)C.
What is the InChIKey of (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
The InChIKey is IWKXQKMIJFAKSK-VYYKGDDLSA-N. The full InChI is InChI=1S/C36H39NO6.C28H27N5O2/c1-21(2)41-32(38)25-11-9-22(10-12-25)20-37-30-8-6-5-7-29(30)35(3,4)31(37)14-13-28-33(39)42-36(43-34(28)40)26-16-23-15-24(18-26)19-27(36)17-23;1-8-9-16-33-23-13-11-10-12-20(23)27(2,3)24(33)15-14-19-25(21(17-29)31-6)34-28(4,5)35-26(19)22(18-30)32-7/h5-14,21,23-24,26-27H,15-20H2,1-4H3;10-15H,8-9,16H2,1-5H3/b28-13-,31-14+;24-15+,25-21+,26-22+.
What are the key properties of (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate?
(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate has a molecular weight of 1047.27 g/mol, XLogP of 13.10, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate is sourced from PubChem (CID 158825731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).