bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C226H380F2N12O12 — CID 158427065

IUPACbis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)CC1CCC1.CC(C)(C)C(=O)CCC1CC1.CC(C)(C)C(=O)CCC1CCCCC1.CC(C)(C)C(=O)N1CC[C@@H](F)C1.CC(C)(C)C(=O)N1CC[C@H](F)C1.CC(C)(C)C1=C(C2CC2)CN=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)N1CCCC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)n1cccc1.CC(CC(=O)C(C)(C)C)C1CC1.CC1CCC(CC(=O)C(C)(C)C)CC1.CC1CCC(CC(=O)C(C)(C)C)CC1.CCCC(=O)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1ccc(C(C)(C)C)c(C)n1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)o1.Cc1ccoc1C(C)(C)C.Cc1cncc(C(C)(C)C)c1
InChIInChI=1S/3C13H24O.2C11H17N.C11H20O.2C10H15N.2C10H18O.2C10H14.2C9H16FNO.C9H16N2.C9H13N.2C9H14O.C8H17N.2C8H13N.C8H12O.C8H16O/c2*1-10-5-7-11(8-6-10)9-12(14)13(2,3)4;1-13(2,3)12(14)10-9-11-7-5-4-6-8-11;1-11(2,3)10-7-12-6-9(10)8-4-5-8;1-8-6-7-10(9(2)12-8)11(3,4)5;1-8(9-5-6-9)7-10(12)11(2,3)4;1-8-5-9(7-11-6-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)9(11)7-6-8-4-5-8;1-10(2,3)9(11)7-8-5-4-6-8;2*1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8(12)11-5-4-7(10)6-11;1-7-8(9(2,3)4)6-10-11(7)5;1-9(2,3)8-6-4-5-7-10-8;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;2*1-8(2,3)9-6-4-5-7-9;2*1-8(2,3)7-5-4-6-9-7;1-5-6-7(9)8(2,3)4/h2*10-11H,5-9H2,1-4H3;11H,4-10H2,1-3H3;7-8H,4-6H2,1-3H3;6-7H,1-5H3;8-9H,5-7H2,1-4H3;2*5-7H,1-4H3;2*8H,4-7H2,1-3H3;2*4-8H,1-3H3;2*7H,4-6H2,1-3H3;6H,1-5H3;4-7H,1-3H3;2*5-6H,1-4H3;4-7H2,1-3H3;4-7H,1-3H3;5-6H,4H2,1-3H3;4-6H,1-3H3;5-6H2,1-4H3/t;;;;;;;;;;;;2*7-;;;;;;;;;/m............10........./s1
InChIKeyHBEKBFGSTVWWHB-MPIMJPLKSA-N
MW3495.59 g/mol
LogP62.26
Rot. Bonds18

About bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one

bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 158427065) has the molecular formula C226H380F2N12O12 and a molecular weight of 3495.59 g/mol. Its IUPAC name is bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Namebis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID158427065
Molecular FormulaC226H380F2N12O12
Molecular Weight3495.59 g/mol
Exact Mass3492.95
IUPAC Namebis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)CC1CCC1.CC(C)(C)C(=O)CCC1CC1.CC(C)(C)C(=O)CCC1CCCCC1.CC(C)(C)C(=O)N1CC[C@@H](F)C1.CC(C)(C)C(=O)N1CC[C@H](F)C1.CC(C)(C)C1=C(C2CC2)CN=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)N1CCCC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)n1cccc1.CC(CC(=O)C(C)(C)C)C1CC1.CC1CCC(CC(=O)C(C)(C)C)CC1.CC1CCC(CC(=O)C(C)(C)C)CC1.CCCC(=O)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1ccc(C(C)(C)C)c(C)n1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)o1.Cc1ccoc1C(C)(C)C.Cc1cncc(C(C)(C)C)c1
InChIInChI=1S/3C13H24O.2C11H17N.C11H20O.2C10H15N.2C10H18O.2C10H14.2C9H16FNO.C9H16N2.C9H13N.2C9H14O.C8H17N.2C8H13N.C8H12O.C8H16O/c2*1-10-5-7-11(8-6-10)9-12(14)13(2,3)4;1-13(2,3)12(14)10-9-11-7-5-4-6-8-11;1-11(2,3)10-7-12-6-9(10)8-4-5-8;1-8-6-7-10(9(2)12-8)11(3,4)5;1-8(9-5-6-9)7-10(12)11(2,3)4;1-8-5-9(7-11-6-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)9(11)7-6-8-4-5-8;1-10(2,3)9(11)7-8-5-4-6-8;2*1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8(12)11-5-4-7(10)6-11;1-7-8(9(2,3)4)6-10-11(7)5;1-9(2,3)8-6-4-5-7-10-8;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;2*1-8(2,3)9-6-4-5-7-9;2*1-8(2,3)7-5-4-6-9-7;1-5-6-7(9)8(2,3)4/h2*10-11H,5-9H2,1-4H3;11H,4-10H2,1-3H3;7-8H,4-6H2,1-3H3;6-7H,1-5H3;8-9H,5-7H2,1-4H3;2*5-7H,1-4H3;2*8H,4-7H2,1-3H3;2*4-8H,1-3H3;2*7H,4-6H2,1-3H3;6H,1-5H3;4-7H,1-3H3;2*5-6H,1-4H3;4-7H2,1-3H3;4-7H,1-3H3;5-6H,4H2,1-3H3;4-6H,1-3H3;5-6H2,1-4H3/t;;;;;;;;;;;;2*7-;;;;;;;;;/m............10........./s1
InChIKeyHBEKBFGSTVWWHB-MPIMJPLKSA-N
XLogP62.26
TPSA301.80 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms252
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003495.59
LogP ≤ 562.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Related Compounds

2,5-dimethylfuran;2,5-dimethyl-1,3,4-oxadiazole;2,3-dimethyl-5-phenylfuran;2,5-dimethyl-1-phenylpyrrole;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2-methyl-N-[(E)-2-(6-methyl-3-pyridinyl)ethenyl]prop-2-en-1-imine;2-methyl-4-(6-methyl-3-pyridinyl)pyridine;2-methyl-5-(4-methyl-2-pyridinyl)pyridine;4-methyl-3-(4-methyl-3-pyridinyl)pyridine
CID 157873691
2,5-Dimethylfuran;2,5-dimethyl-1,3,4-oxadiazole;2,3-dimethyl-5-phenylfuran;2,5-dimethyl-1-phenylpyrrole;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2-methyl-4-(6-methyl-3-pyridinyl)pyridine;2-methyl-5-(4-methyl-2-pyridinyl)pyridine;2-methyl-5-(5-methyl-3-pyridinyl)pyridine
CID 158490544
2,5-Dimethylfuran;2,5-dimethyl-1,3,4-oxadiazole;2,3-dimethyl-5-phenylfuran;2,5-dimethyl-1-phenylpyrrole;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2-methyl-4-(2-methyl-4-pyridinyl)pyridine;2-methyl-4-(6-methyl-3-pyridinyl)pyridine;2-methyl-5-(4-methyl-2-pyridinyl)pyridine;2-methyl-5-(5-methyl-3-pyridinyl)pyridine;4-methyl-3-(4-methyl-3-pyridinyl)pyridine
CID 159583475
bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine
CID 157480971
Ethyl 1-[1-(4-fluorophenyl)-5-pyridin-4-ylpyrazole-3-carbonyl]piperidine-4-carboxylate;[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone;[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-3-yl]-piperidin-1-ylmethanone;[1-(4-methoxyphenyl)-5-pyridin-3-ylpyrazol-3-yl]-(4-methylpiperidin-1-yl)methanone;[1-(4-methoxyphenyl)-5-pyridin-3-ylpyrazol-3-yl]-pyrrolidin-1-ylmethanone
CID 157638571
Cumene;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;1-methyl-3-propan-2-ylpyrazole;propan-2-ylcyclobutane;bis(propan-2-ylcyclohexane);2-propan-2-ylcyclopenta-1,3-diene;propan-2-ylcyclopentane;propan-2-ylcyclopropane;2-propan-2-ylfuran;2-propan-2-ylpyridine
CID 157977783
N-benzyl-5-[(4-ethylphenyl)methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-benzyl-5-[[2-(furan-2-yl)phenyl]methyl]-1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;N-benzyl-1-(2-hydroxyethyl)-5-[(2-methylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-(pyridin-2-ylmethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 157997589
3-bromo-5-tert-butylpyridine;bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine
CID 158080771
Cumene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;methanidylcyclopentane;methanidylcyclopropane;5-methylidenecyclohexa-1,3-diene;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);1-methyl-3-propan-2-ylpyrazole;propan-2-ylcyclobutane;bis(propan-2-ylcyclohexane);2-propan-2-ylcyclopenta-1,3-diene;propan-2-ylcyclopentane;propan-2-ylcyclopropane;2-propan-2-ylfuran;2-propan-2-ylpyridine
CID 158159482
Bis(1-benzyl-4-propan-2-ylpyrazole);1-(cyclopropylmethyl)-4-propan-2-ylpyrazole;1-cyclopropyl-4-propan-2-ylpyrazole;1-[(1-fluorocyclopentyl)methyl]-4-propan-2-ylpyrazole;1-(4-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;hexakis(1-methyl-4-propan-2-ylpyrazole);1-phenyl-4-propan-2-ylpyrazole;2-propan-2-ylfuran;2-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine;3-[(4-propan-2-ylpyrazol-1-yl)methyl]pyridine
CID 158505683
Cumene;ethane;ethylbenzene;ethylcyclopentane;ethylcyclopropane;1-methyl-3-propan-2-ylpyrazole;propan-2-ylcyclobutane;bis(propan-2-ylcyclohexane);propan-2-ylcyclopentane;propan-2-ylcyclopropane;2-propan-2-ylfuran;3-propan-2-ylfuran;2-propan-2-ylpyridine
CID 159276692
1-cyclobutyl-2-methylpropan-1-one;1-cyclopropyl-2-methylpropan-1-one;1-(2-fluoro-2-methylcyclopropyl)-2-methylpropan-1-one;1-(furan-2-yl)-2-methylpropan-1-one;tris(2-methyl-1-(1-methylcyclopropyl)propan-1-one);2-methyl-1-[(2S)-5-methylidenepyrrolidin-2-yl]propan-1-one;2-methyl-1-[(2R)-5-methylidenepyrrolidin-2-yl]propan-1-one;2-methyl-1-(1-methylpyrazol-3-yl)propan-1-one;2-methyl-1-(1-methylpyrazol-4-yl)propan-1-one;2-methyl-1-(2-methylpyrazol-3-yl)propan-1-one;2-methyl-1-(6-methyl-2-pyridinyl)propan-1-one;1-(3-methyl-2-oxobutyl)pyrrolidin-2-one;2-methyl-1-[(2S)-oxolan-2-yl]propan-1-one;2-methyl-1-[(2R)-oxolan-2-yl]propan-1-one;3-methyl-1-piperidin-1-ylbutan-2-one;4-methyl-1-pyrazol-1-ylpentan-3-one;2-methyl-1-pyridin-2-ylpropan-1-one
CID 159512286

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 158427065) is bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)CC1CCC1.CC(C)(C)C(=O)CCC1CC1.CC(C)(C)C(=O)CCC1CCCCC1.CC(C)(C)C(=O)N1CC[C@@H](F)C1.CC(C)(C)C(=O)N1CC[C@H](F)C1.CC(C)(C)C1=C(C2CC2)CN=C1.CC(C)(C)C1=CCC=N1.CC(C)(C)N1CCCC1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)n1cccc1.CC(CC(=O)C(C)(C)C)C1CC1.CC1CCC(CC(=O)C(C)(C)C)CC1.CC1CCC(CC(=O)C(C)(C)C)CC1.CCCC(=O)C(C)(C)C.Cc1c(C(C)(C)C)cnn1C.Cc1ccc(C(C)(C)C)c(C)n1.Cc1ccc(C(C)(C)C)cn1.Cc1ccc(C(C)(C)C)o1.Cc1ccoc1C(C)(C)C.Cc1cncc(C(C)(C)C)c1.
What is the InChIKey of bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HBEKBFGSTVWWHB-MPIMJPLKSA-N. The full InChI is InChI=1S/3C13H24O.2C11H17N.C11H20O.2C10H15N.2C10H18O.2C10H14.2C9H16FNO.C9H16N2.C9H13N.2C9H14O.C8H17N.2C8H13N.C8H12O.C8H16O/c2*1-10-5-7-11(8-6-10)9-12(14)13(2,3)4;1-13(2,3)12(14)10-9-11-7-5-4-6-8-11;1-11(2,3)10-7-12-6-9(10)8-4-5-8;1-8-6-7-10(9(2)12-8)11(3,4)5;1-8(9-5-6-9)7-10(12)11(2,3)4;1-8-5-9(7-11-6-8)10(2,3)4;1-8-5-6-9(7-11-8)10(2,3)4;1-10(2,3)9(11)7-6-8-4-5-8;1-10(2,3)9(11)7-8-5-4-6-8;2*1-10(2,3)9-7-5-4-6-8-9;2*1-9(2,3)8(12)11-5-4-7(10)6-11;1-7-8(9(2,3)4)6-10-11(7)5;1-9(2,3)8-6-4-5-7-10-8;1-7-5-6-10-8(7)9(2,3)4;1-7-5-6-8(10-7)9(2,3)4;2*1-8(2,3)9-6-4-5-7-9;2*1-8(2,3)7-5-4-6-9-7;1-5-6-7(9)8(2,3)4/h2*10-11H,5-9H2,1-4H3;11H,4-10H2,1-3H3;7-8H,4-6H2,1-3H3;6-7H,1-5H3;8-9H,5-7H2,1-4H3;2*5-7H,1-4H3;2*8H,4-7H2,1-3H3;2*4-8H,1-3H3;2*7H,4-6H2,1-3H3;6H,1-5H3;4-7H,1-3H3;2*5-6H,1-4H3;4-7H2,1-3H3;4-7H,1-3H3;5-6H,4H2,1-3H3;4-6H,1-3H3;5-6H2,1-4H3/t;;;;;;;;;;;;2*7-;;;;;;;;;/m............10........./s1.
What are the key properties of bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 3495.59 g/mol, XLogP of 62.26, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butylbenzene);4-tert-butyl-3-cyclopropyl-2H-pyrrole;4-tert-butyl-1,5-dimethylpyrazole;3-tert-butyl-2,6-dimethylpyridine;2-tert-butylfuran;2-tert-butyl-3-methylfuran;2-tert-butyl-5-methylfuran;3-tert-butyl-5-methylpyridine;5-tert-butyl-2-methylpyridine;2-tert-butylpyridine;1-tert-butylpyrrole;5-tert-butyl-3H-pyrrole;1-tert-butylpyrrolidine;1-cyclobutyl-3,3-dimethylbutan-2-one;1-cyclohexyl-4,4-dimethylpentan-3-one;5-cyclopropyl-2,2-dimethylhexan-3-one;1-cyclopropyl-4,4-dimethylpentan-3-one;2,2-dimethylhexan-3-one;bis(3,3-dimethyl-1-(4-methylcyclohexyl)butan-2-one);1-[(3S)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one;1-[(3R)-3-fluoropyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 158427065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).