8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane

C86H122N12O4S — CID 160505640

IUPAC8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane
SMILESC.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(C(C)(C)C)c(=O)[nH]n1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc2c1OCCO2.CC(C)(C)c1cn2ccccc2n1.Cc1nonc1C(C)(C)C.Cc1nsnc1C(C)(C)C
InChIInChI=1S/C14H16.C12H20N2O.C12H15N.2C11H14N2.C11H15NO2.C7H12N2O.C7H12N2S.CH4/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-11(2,3)8-7-9(12(4,5)6)13-14-10(8)15;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-8-13-7-5-4-6-10(13)12-9;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)8-4-5-12-10-9(8)13-6-7-14-10;2*1-5-6(7(2,3)4)9-10-8-5;/h4-10H,1-3H3;7H,1-6H3,(H,14,15);4-8,13H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-5H,6-7H2,1-3H3;2*1-4H3;1H4
InChIKeyQSJBILHJVDHANF-UHFFFAOYSA-N
MW1420.07 g/mol
LogP22.07
Rot. Bonds

About 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane

8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane (PubChem CID 160505640) has the molecular formula C86H122N12O4S and a molecular weight of 1420.07 g/mol. Its IUPAC name is 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane.

Molecular Properties

Compound Name8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane
PubChem CID160505640
Molecular FormulaC86H122N12O4S
Molecular Weight1420.07 g/mol
Exact Mass1418.94
IUPAC Name8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane
SMILESC.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(C(C)(C)C)c(=O)[nH]n1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc2c1OCCO2.CC(C)(C)c1cn2ccccc2n1.Cc1nonc1C(C)(C)C.Cc1nsnc1C(C)(C)C
InChIInChI=1S/C14H16.C12H20N2O.C12H15N.2C11H14N2.C11H15NO2.C7H12N2O.C7H12N2S.CH4/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-11(2,3)8-7-9(12(4,5)6)13-14-10(8)15;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-8-13-7-5-4-6-10(13)12-9;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)8-4-5-12-10-9(8)13-6-7-14-10;2*1-5-6(7(2,3)4)9-10-8-5;/h4-10H,1-3H3;7H,1-6H3,(H,14,15);4-8,13H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-5H,6-7H2,1-3H3;2*1-4H3;1H4
InChIKeyQSJBILHJVDHANF-UHFFFAOYSA-N
XLogP22.07
TPSA203.57 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.07
LogP ≤ 522.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane with MolForge

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Related Compounds

tert-butylbenzene;6-tert-butyl-1-benzothiophene;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2,3-dihydro-1-benzofuran;1-tert-butyl-2,3-dihydro-1H-indene;2-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indole;6-tert-butyl-1-methyl-3,4-dihydro-2H-quinoline;5-tert-butyl-2-methyl-1H-indole;2-tert-butyl-4-methyl-1,3-thiazole;1-tert-butylnaphthalene;methane
CID 161129300
4-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-3,4-dihydro-1H-quinolin-2-one;7-tert-butyl-3,6-dimethyl-2H-indazole;7-tert-butyl-6-fluoro-3-methyl-2H-indazole;3-tert-butyl-1H-indole;1-tert-butylisoquinolin-3-amine;1-tert-butyl-2H-isoquinolin-3-one;8-tert-butyl-2-methylidene-1H-quinoline;3-tert-butyl-1-methylindazole;5-tert-butyl-1,2,3,4-tetrahydroquinoline
CID 157108038
1-tert-butyl-6-methylnaphthalene
CID 3019596
4-tert-butyl-2H-benzotriazole;3-tert-butyl-1,2-benzoxazole;3-tert-butyl-1,5-dimethylindole;4-tert-butyl-1-(2-fluoroethyl)indole;3-tert-butyl-4-fluoro-2H-indazole;3-tert-butyl-4-fluoro-1H-indole;3-tert-butyl-7-fluoro-1H-indole;4-tert-butyl-7-fluoro-1H-indole;6-tert-butyl-5-fluoro-1H-indole;3-tert-butyl-2H-indazole;7-tert-butyl-1H-indazole;7-tert-butyl-1H-indole;4-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1,3-benzoxazole;3-tert-butyl-2-methylindazole;3-tert-butyl-5-methyl-2H-indazole;3-tert-butyl-6-methyl-2H-indazole;5-tert-butyl-1-methylindazole;5-tert-butyl-7-methyl-1H-indazole;7-tert-butyl-1-methylindazole;3-tert-butyl-5-methyl-1H-indole;bis(3-tert-butyl-6-methyl-1H-indole);4-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole
CID 167611577
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-5-fluoro-6-methylquinoline;2-tert-butyl-5-fluoroquinoline;2-tert-butyl-6-fluoroquinoline;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;2-tert-butylpyrazolo[1,5-a]pyridine;bis(2-tert-butylquinoxaline);ethane;methane
CID 158341924
3-tert-butyl-2,4-dimethylpyrazolo[1,5-a]pyridine;3-tert-butyl-2H-indazole;7-tert-butyl-1H-indazole;6-tert-butyl-2-methylimidazo[1,2-b]pyridazine;3-tert-butyl-1-methylindazole;7-tert-butyl-1-methylindazole;7-tert-butyl-2-methylindazole;3-tert-butyl-2-methylpyrazolo[1,5-a]pyrimidine;3-tert-butyl-2-methylpyrazolo[1,5-b]pyridazine;3-tert-butyl-1-methylpyrazolo[5,4-b]pyridine;3-tert-butyl-2H-pyrazolo[4,3-b]pyridine;3-tert-butyl-[1,2,4]triazolo[4,3-a]pyridine;3-tert-butyltriazolo[1,5-a]pyridine;2,2-dimethylpropane;ethane;3-methyl-[1,2,4]triazolo[4,3-a]pyridine
CID 167697794
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
CID 156665312
2-(1H-indol-3-yl)propan-2-amine
CID 18668060
5-tert-butyl-2-methylquinoline;2-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,5-naphthyridine;3-tert-butyl-1,8-naphthyridine;4-tert-butyl-1,5-naphthyridine;4-tert-butyl-1,8-naphthyridine;5-tert-butyl-1,6-naphthyridine;3-tert-butylquinoline;5-tert-butylquinoline;8-tert-butylquinoline
CID 167585846
CID 175624301
CID 175624301
3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline
CID 159088174
bis(4-tert-butylquinoline);ethane;methane
CID 158221775

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane?
The IUPAC name of 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane (CID 160505640) is 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane.
What is the SMILES notation for 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane?
The canonical SMILES for 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane is C.CC(C)(C)c1[nH]nc2ccccc12.CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc(C(C)(C)C)c(=O)[nH]n1.CC(C)(C)c1cccc2ccccc12.CC(C)(C)c1ccnc2c1OCCO2.CC(C)(C)c1cn2ccccc2n1.Cc1nonc1C(C)(C)C.Cc1nsnc1C(C)(C)C.
What is the InChIKey of 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane?
The InChIKey is QSJBILHJVDHANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16.C12H20N2O.C12H15N.2C11H14N2.C11H15NO2.C7H12N2O.C7H12N2S.CH4/c1-14(2,3)13-10-6-8-11-7-4-5-9-12(11)13;1-11(2,3)8-7-9(12(4,5)6)13-14-10(8)15;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-11(2,3)9-8-13-7-5-4-6-10(13)12-9;1-11(2,3)10-8-6-4-5-7-9(8)12-13-10;1-11(2,3)8-4-5-12-10-9(8)13-6-7-14-10;2*1-5-6(7(2,3)4)9-10-8-5;/h4-10H,1-3H3;7H,1-6H3,(H,14,15);4-8,13H,1-3H3;4-8H,1-3H3;4-7H,1-3H3,(H,12,13);4-5H,6-7H2,1-3H3;2*1-4H3;1H4.
What are the key properties of 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane?
8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane has a molecular weight of 1420.07 g/mol, XLogP of 22.07, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine;3-tert-butyl-2H-indazole;3-tert-butyl-1H-indole;3-tert-butyl-4-methyl-1,2,5-oxadiazole;3-tert-butyl-4-methyl-1,2,5-thiadiazole;1-tert-butylnaphthalene;3,5-ditert-butyl-1H-pyridazin-6-one;methane is sourced from PubChem (CID 160505640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).