1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene

C86H111BrN4O5S2 — CID 161083973

IUPAC1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene
SMILESCC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1[N+](=O)[O-].CC(C)(C)c1ccc(Br)c2ccccc12.Cc1ccc(CC(C)(C)C)c(CO)c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H15Br.C13H15NOS.C13H20O.C12H15NO.C12H15NS.C11H15NO2.C11H16/c1-14(2,3)12-8-9-13(15)11-7-5-4-6-10(11)12;1-8(15)9-5-6-10-11(7-9)16-12(14-10)13(2,3)4;1-10-5-6-11(8-13(2,3)4)12(7-10)9-14;1-8-5-6-10-9(7-8)13-11(14-10)12(2,3)4;1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-11(2,3)8-9-6-4-5-7-10(9)12(13)14;1-11(2,3)9-10-7-5-4-6-8-10/h4-9H,1-3H3;5-7H,1-4H3;5-7,14H,8-9H2,1-4H3;2*5-7H,1-4H3;4-7H,8H2,1-3H3;4-8H,9H2,1-3H3
InChIKeyUGGOGUXJXXBRGO-UHFFFAOYSA-N
MW1424.89 g/mol
LogP25.57
Rot. Bonds6

About 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene

1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene (PubChem CID 161083973) has the molecular formula C86H111BrN4O5S2 and a molecular weight of 1424.89 g/mol. Its IUPAC name is 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene
PubChem CID161083973
Molecular FormulaC86H111BrN4O5S2
Molecular Weight1424.89 g/mol
Exact Mass1422.72
IUPAC Name1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene
SMILESCC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1[N+](=O)[O-].CC(C)(C)c1ccc(Br)c2ccccc12.Cc1ccc(CC(C)(C)C)c(CO)c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/C14H15Br.C13H15NOS.C13H20O.C12H15NO.C12H15NS.C11H15NO2.C11H16/c1-14(2,3)12-8-9-13(15)11-7-5-4-6-10(11)12;1-8(15)9-5-6-10-11(7-9)16-12(14-10)13(2,3)4;1-10-5-6-11(8-13(2,3)4)12(7-10)9-14;1-8-5-6-10-9(7-8)13-11(14-10)12(2,3)4;1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-11(2,3)8-9-6-4-5-7-10(9)12(13)14;1-11(2,3)9-10-7-5-4-6-8-10/h4-9H,1-3H3;5-7H,1-4H3;5-7,14H,8-9H2,1-4H3;2*5-7H,1-4H3;4-7H,8H2,1-3H3;4-8H,9H2,1-3H3
InChIKeyUGGOGUXJXXBRGO-UHFFFAOYSA-N
XLogP25.57
TPSA132.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001424.89
LogP ≤ 525.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene with MolForge

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Related Compounds

(2E)-3-benzyl-2-[(Z)-3-(3-benzyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)-2-(4-nitrophenyl)prop-2-enylidene]-1-ethyl-1-methylbenzo[e]indole;3-[2-(4-bromophenoxy)ethyl]-2-[(Z,3Z)-3-[3-[2-(4-bromophenoxy)ethyl]-1,3-benzothiazol-2-ylidene]-2-phenylsulfanylprop-1-enyl]-6-methyl-1,3-benzothiazol-3-ium;1-(2-cyclohexylethyl)-2-[3-[1-(2-cyclohexylethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-1-ium-2-yl]-2-methoxyprop-2-enylidene]-3,3,5-trimethylindole;2-[3-[3,3-dimethyl-1-(2-phenylethyl)indol-1-ium-2-yl]-2-(trifluoromethoxy)prop-2-enylidene]-1-[3-methyl-5-(trifluoromethyl)phenyl]-3H-benzo[g]indole;3-(2-methoxyethyl)-2-[(E,3E)-3-[3-(2-methoxyethyl)spiro[benzo[e]indole-1,1'-cyclohexane]-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
CID 159144984
2-[3-(3-Benzyl-6-bromo-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-(3-benzyl-5-isocyano-1,3-dimethylindol-2-ylidene)prop-1-enyl]-3-ethyl-1,3-benzothiazol-3-ium;2-[3-[1,3-dimethyl-3-[(4-methylphenyl)methyl]-5-nitroindol-2-ylidene]prop-1-enyl]-3-ethyl-1,3-benzoxazol-3-ium;2-[[2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3,5,6-tetramethylindol-3-yl]methyl]-4-nitrophenol;3-ethyl-2-[3-[3-[(3-isocyanophenyl)methyl]-5-methoxy-1,3-dimethylindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium
CID 158571599
2-[4-[7-[2-[4-(4-Bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 177474878

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene?
The IUPAC name of 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene (CID 161083973) is 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene is CC(=O)c1ccc2nc(C(C)(C)C)sc2c1.CC(C)(C)Cc1ccccc1.CC(C)(C)Cc1ccccc1[N+](=O)[O-].CC(C)(C)c1ccc(Br)c2ccccc12.Cc1ccc(CC(C)(C)C)c(CO)c1.Cc1ccc2nc(C(C)(C)C)sc2c1.Cc1ccc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene?
The InChIKey is UGGOGUXJXXBRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br.C13H15NOS.C13H20O.C12H15NO.C12H15NS.C11H15NO2.C11H16/c1-14(2,3)12-8-9-13(15)11-7-5-4-6-10(11)12;1-8(15)9-5-6-10-11(7-9)16-12(14-10)13(2,3)4;1-10-5-6-11(8-13(2,3)4)12(7-10)9-14;1-8-5-6-10-9(7-8)13-11(14-10)12(2,3)4;1-8-5-6-9-10(7-8)14-11(13-9)12(2,3)4;1-11(2,3)8-9-6-4-5-7-10(9)12(13)14;1-11(2,3)9-10-7-5-4-6-8-10/h4-9H,1-3H3;5-7H,1-4H3;5-7,14H,8-9H2,1-4H3;2*5-7H,1-4H3;4-7H,8H2,1-3H3;4-8H,9H2,1-3H3.
What are the key properties of 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene?
1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene has a molecular weight of 1424.89 g/mol, XLogP of 25.57, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylnaphthalene;1-(2-tert-butyl-1,3-benzothiazol-6-yl)ethanone;2-tert-butyl-6-methyl-1,3-benzothiazole;2-tert-butyl-5-methyl-1,3-benzoxazole;2,2-dimethylpropylbenzene;[2-(2,2-dimethylpropyl)-5-methylphenyl]methanol;1-(2,2-dimethylpropyl)-2-nitrobenzene is sourced from PubChem (CID 161083973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).