7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

C223H278N20O14 — CID 157338514

IUPAC7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESC=C1CCc2cc(C(C)(C)C)ccc2C1.C=C1CNc2cc(C(C)(C)C)ccc2O1.C=C1COc2c(cccc2C(C)(C)C)N1.C=CCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)NC2=O.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)OCC(=O)C2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CCCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.Cn1ccc2cc(C(C)(C)C)ccc21.Cn1ccc2ccc(C(C)(C)C)cc21.Cn1ncc2cc(C(C)(C)C)ccc21.Cn1ncc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H16N2O2.C15H19NO2.C15H17NO2.C15H20.C13H15NO2.2C13H17NO.2C13H17N.C13H19N.C13H16O2.2C12H16N2.C12H13NO2.C12H15N.2C11H14N2/c1-17(2,3)11-7-8-12-13(10-11)16(21)19(15(12)20)14-6-4-5-9-18-14;2*1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18;1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-13(2,3)8-5-6-9-10(7-8)12(16)14(4)11(9)15;1-9-8-14-11-7-10(13(2,3)4)5-6-12(11)15-9;1-9-8-15-12-10(13(2,3)4)6-5-7-11(12)14-9;1-13(2,3)11-5-6-12-10(9-11)7-8-14(12)4;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)10-5-4-9-6-11(14)8-15-12(9)7-10;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)7-4-5-8-9(6-7)11(15)13-10(8)14;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)9-5-4-8-6-7-12-10(8)13-9/h4-10H,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3;7-8,10H,1,5-6,9H2,2-4H3;5-7H,1-4H3;2*5-7,14H,1,8H2,2-4H3;2*5-9H,1-4H3;6-7,9,14H,4-5,8H2,1-3H3;4-5,7H,6,8H2,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3,(H,13,14,15);4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13)
InChIKeyBGCVQYPAVMDVJW-UHFFFAOYSA-N
MW3462.80 g/mol
LogP51.36
Rot. Bonds5

About 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline

7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (PubChem CID 157338514) has the molecular formula C223H278N20O14 and a molecular weight of 3462.80 g/mol. Its IUPAC name is 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
PubChem CID157338514
Molecular FormulaC223H278N20O14
Molecular Weight3462.80 g/mol
Exact Mass3460.17
IUPAC Name7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline
SMILESC=C1CCc2cc(C(C)(C)C)ccc2C1.C=C1CNc2cc(C(C)(C)C)ccc2O1.C=C1COc2c(cccc2C(C)(C)C)N1.C=CCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)NC2=O.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)OCC(=O)C2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CCCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.Cn1ccc2cc(C(C)(C)C)ccc21.Cn1ccc2ccc(C(C)(C)C)cc21.Cn1ncc2cc(C(C)(C)C)ccc21.Cn1ncc2ccc(C(C)(C)C)cc21
InChIInChI=1S/C17H16N2O2.C15H19NO2.C15H17NO2.C15H20.C13H15NO2.2C13H17NO.2C13H17N.C13H19N.C13H16O2.2C12H16N2.C12H13NO2.C12H15N.2C11H14N2/c1-17(2,3)11-7-8-12-13(10-11)16(21)19(15(12)20)14-6-4-5-9-18-14;2*1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18;1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-13(2,3)8-5-6-9-10(7-8)12(16)14(4)11(9)15;1-9-8-14-11-7-10(13(2,3)4)5-6-12(11)15-9;1-9-8-15-12-10(13(2,3)4)6-5-7-11(12)14-9;1-13(2,3)11-5-6-12-10(9-11)7-8-14(12)4;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)10-5-4-9-6-11(14)8-15-12(9)7-10;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)7-4-5-8-9(6-7)11(15)13-10(8)14;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)9-5-4-8-6-7-12-10(8)13-9/h4-10H,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3;7-8,10H,1,5-6,9H2,2-4H3;5-7H,1-4H3;2*5-7,14H,1,8H2,2-4H3;2*5-9H,1-4H3;6-7,9,14H,4-5,8H2,1-3H3;4-5,7H,6,8H2,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3,(H,13,14,15);4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13)
InChIKeyBGCVQYPAVMDVJW-UHFFFAOYSA-N
XLogP51.36
TPSA408.08 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds5
Heavy Atoms257
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003462.80
LogP ≤ 551.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline with MolForge

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Launch Full Analysis

Related Compounds

1-benzyl-5-methyl-3-propan-2-ylpyrazole;5-tert-butyl-2,3-dihydro-1-benzofuran;1-(5-tert-butyl-2-pyridinyl)-4-methylpiperazine;6-tert-butyl-1,3,3-trimethylindol-2-one;1-(3,3-dimethylbut-1-en-2-yl)-4-methoxybenzene;4-[(E)-3,3-dimethylbut-1-enyl]pyridine;N,N-dimethyl-4-propan-2-ylaniline;1-isoquinolin-1-yl-3-methylbutan-2-one;1-methyl-4-[(E)-3-methylbut-1-enyl]pyrazole;methyl 1-methyl-2-propan-2-ylindole-6-carboxylate;2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;2-propan-2-yloxyethylbenzene;2-(propan-2-yloxymethyl)pyridine
CID 157758313
6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;6-tert-butyl-2-methylidene-3H-1-benzofuran;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;7-tert-butyl-2-methylidene-1,4-dihydroquinolin-3-one;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;methane;(2R)-1,1,1-trifluoro-2,3,3-trimethylbutane
CID 157938251
7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]-3-fluoropyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(3,4-difluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-3-fluoro-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetyl-3-methylphenyl)methyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 157938882
5-[3-(2,3-difluorophenyl)-2-oxo-1,3-benzoxazol-7-yl]-2-methyl-N-(4-methylphenyl)benzamide;5-[3,3-dimethyl-2-oxo-1-(1H-pyrazol-4-yl)indol-4-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(3,3-dimethyl-2-oxo-1-pyridin-3-ylindol-4-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-(2,2-dimethyl-3-oxo-4-pyrimidin-2-yl-1,4-benzoxazin-8-yl)-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide
CID 158237162
7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(difluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[(4-fluorophenyl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(4-acetylphenyl)methyl]-5-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 158385513
CID 158744714
CID 158744714
CID 159236693
CID 159236693
CID 159644123
CID 159644123
CID 160106089
CID 160106089
CID 160440886
CID 160440886
CID 160805683
CID 160805683
CID 161011611
CID 161011611

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline (CID 157338514) is 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is C=C1CCc2cc(C(C)(C)C)ccc2C1.C=C1CNc2cc(C(C)(C)C)ccc2O1.C=C1COc2c(cccc2C(C)(C)C)N1.C=CCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CC(C)(C)c1ccc2c(c1)C(=O)N(c1ccccn1)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)NC2=O.CC(C)(C)c1ccc2c(c1)NCCC2.CC(C)(C)c1ccc2c(c1)OCC(=O)C2.CC(C)(C)c1ccc2cc[nH]c2c1.CC(C)(C)c1ccc2cc[nH]c2n1.CC(C)(C)c1ccc2cn[nH]c2c1.CCCN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.CN1C(=O)c2ccc(C(C)(C)C)cc2C1=O.Cn1ccc2cc(C(C)(C)C)ccc21.Cn1ccc2ccc(C(C)(C)C)cc21.Cn1ncc2cc(C(C)(C)C)ccc21.Cn1ncc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
The InChIKey is BGCVQYPAVMDVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2.C15H19NO2.C15H17NO2.C15H20.C13H15NO2.2C13H17NO.2C13H17N.C13H19N.C13H16O2.2C12H16N2.C12H13NO2.C12H15N.2C11H14N2/c1-17(2,3)11-7-8-12-13(10-11)16(21)19(15(12)20)14-6-4-5-9-18-14;2*1-5-8-16-13(17)11-7-6-10(15(2,3)4)9-12(11)14(16)18;1-11-5-6-13-10-14(15(2,3)4)8-7-12(13)9-11;1-13(2,3)8-5-6-9-10(7-8)12(16)14(4)11(9)15;1-9-8-14-11-7-10(13(2,3)4)5-6-12(11)15-9;1-9-8-15-12-10(13(2,3)4)6-5-7-11(12)14-9;1-13(2,3)11-5-6-12-10(9-11)7-8-14(12)4;1-13(2,3)11-6-5-10-7-8-14(4)12(10)9-11;1-13(2,3)11-7-6-10-5-4-8-14-12(10)9-11;1-13(2,3)10-5-4-9-6-11(14)8-15-12(9)7-10;1-12(2,3)10-5-6-11-9(7-10)8-13-14(11)4;1-12(2,3)10-6-5-9-8-13-14(4)11(9)7-10;1-12(2,3)7-4-5-8-9(6-7)11(15)13-10(8)14;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)9-5-4-8-7-12-13-10(8)6-9;1-11(2,3)9-5-4-8-6-7-12-10(8)13-9/h4-10H,1-3H3;6-7,9H,5,8H2,1-4H3;5-7,9H,1,8H2,2-4H3;7-8,10H,1,5-6,9H2,2-4H3;5-7H,1-4H3;2*5-7,14H,1,8H2,2-4H3;2*5-9H,1-4H3;6-7,9,14H,4-5,8H2,1-3H3;4-5,7H,6,8H2,1-3H3;2*5-8H,1-4H3;4-6H,1-3H3,(H,13,14,15);4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13).
What are the key properties of 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline?
7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline has a molecular weight of 3462.80 g/mol, XLogP of 51.36, 5 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4H-chromen-3-one;6-tert-butyl-1H-indazole;6-tert-butyl-1H-indole;5-tert-butylisoindole-1,3-dione;8-tert-butyl-3-methylidene-4H-1,4-benzoxazine;6-tert-butyl-2-methylidene-3,4-dihydro-1,4-benzoxazine;7-tert-butyl-3-methylidene-2,4-dihydro-1H-naphthalene;5-tert-butyl-1-methylindazole;6-tert-butyl-1-methylindazole;5-tert-butyl-1-methylindole;6-tert-butyl-1-methylindole;5-tert-butyl-2-methylisoindole-1,3-dione;5-tert-butyl-2-prop-2-enylisoindole-1,3-dione;5-tert-butyl-2-propylisoindole-1,3-dione;5-tert-butyl-2-pyridin-2-ylisoindole-1,3-dione;6-tert-butyl-1H-pyrrolo[2,3-b]pyridine;7-tert-butyl-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 157338514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).