2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole

C127H180N6O2S2 — CID 158632445

IUPAC2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole
SMILESCC(C)(C)C1=CCc2cc(C(C)(C)C)ccc21.CC(C)(C)C1=CCc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2cc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)sc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1.Cn1c(C(C)(C)C)nc2ccc(C(C)(C)C)cc21
InChIInChI=1S/2C17H24.C16H24N2.C16H22O.C16H22S.C15H22N2.C15H21NO.C15H21NS/c1-16(2,3)13-8-9-14-12(11-13)7-10-15(14)17(4,5)6;1-16(2,3)13-9-7-12-8-10-15(14(12)11-13)17(4,5)6;1-15(2,3)11-8-9-12-13(10-11)18(7)14(17-12)16(4,5)6;2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;2*1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6/h8-11H,7H2,1-6H3;7,9-11H,8H2,1-6H3;8-10H,1-7H3;2*7-10H,1-6H3;7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3
InChIKeyHZJCAGYEWUDHEV-UHFFFAOYSA-N
MW1887.01 g/mol
LogP38.10
Rot. Bonds

About 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole

2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole (PubChem CID 158632445) has the molecular formula C127H180N6O2S2 and a molecular weight of 1887.01 g/mol. Its IUPAC name is 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole.

Molecular Properties

Compound Name2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole
PubChem CID158632445
Molecular FormulaC127H180N6O2S2
Molecular Weight1887.01 g/mol
Exact Mass1885.36
IUPAC Name2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole
SMILESCC(C)(C)C1=CCc2cc(C(C)(C)C)ccc21.CC(C)(C)C1=CCc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2cc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)sc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1.Cn1c(C(C)(C)C)nc2ccc(C(C)(C)C)cc21
InChIInChI=1S/2C17H24.C16H24N2.C16H22O.C16H22S.C15H22N2.C15H21NO.C15H21NS/c1-16(2,3)13-8-9-14-12(11-13)7-10-15(14)17(4,5)6;1-16(2,3)13-9-7-12-8-10-15(14(12)11-13)17(4,5)6;1-15(2,3)11-8-9-12-13(10-11)18(7)14(17-12)16(4,5)6;2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;2*1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6/h8-11H,7H2,1-6H3;7,9-11H,8H2,1-6H3;8-10H,1-7H3;2*7-10H,1-6H3;7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3
InChIKeyHZJCAGYEWUDHEV-UHFFFAOYSA-N
XLogP38.10
TPSA98.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms137
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001887.01
LogP ≤ 538.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[(E)-3-[4-[[2-[(3E)-3-(2,5-dihydroxy-3,6-dimethyl-4-methylidenecyclohexa-2,5-dien-1-ylidene)propyl]-1,3-benzothiazol-6-yl]methyl]-2,5-dihydroxy-3,6-dimethylphenyl]prop-2-enyl]-1,3-benzoxazol-6-yl]methyl]-5-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 123381836
2-[[2-[(3E)-3-[(4E)-4-[[2-[(E)-3-(2,5-dihydroxy-3,4,6-trimethylphenyl)prop-2-enyl]-1,3-benzothiazol-6-yl]methylidene]-2,5-dihydroxy-3,6-dimethylcyclohexa-2,5-dien-1-ylidene]propyl]-1,3-benzoxazol-6-yl]methyl]-5-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-3,6-dimethylcyclohexa-2,5-diene-1,4-dione
CID 123423823
2-[3-[6-[[4-[3-[6-[[4-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzoxazol-2-yl]propyl]-2,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl]-1,3-benzothiazol-2-yl]propyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
CID 137507132
1-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propan-2-one;2-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetonitrile;phenyl 2-[1,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;propyl 2-[1,3-dimethyl-2-[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;trifluoromethyl 2-[2-[(E,3E)-3-[1-(cyanomethyl)-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]acetate
CID 157809284
tert-butylbenzene;bis(3,3-dimethylbutan-2-ylbenzene);2,2-dimethyl-1-phenylpropan-1-amine;2-(2,2-dimethyl-1-phenylpropyl)-1H-benzimidazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzothiazole;2-(2,2-dimethyl-1-phenylpropyl)-1,3-benzoxazole;2-(2,2-dimethyl-1-phenylpropyl)-3H-isoindol-1-one;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidine;1-(2,2-dimethyl-1-phenylpropyl)pyrrolidin-2-one;2,2-dimethylpropylbenzene;2-(2,2-dimethylpropyl)-2,3-dihydro-1H-indene;1-(2,2-dimethylpropyl)-3-(trifluoromethyl)benzene;2-[1-(2-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(3-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one;2-[1-(4-fluorophenyl)-2,2-dimethylpropyl]-3H-isoindol-1-one
CID 160956842
18-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-17-methyl-4-(trifluoromethyl)-20-oxa-5-thia-3-azapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),2(6),3,7,9,11,14(19),15,17-nonaene
CID 172126988
2-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4-(2-benzylsulfanylphenyl)-3-(1H-indol-2-yl)-2H-1,3-benzothiazol-5-yl]-1,3-benzoxazole
CID 91045967
2-[(E)-3-[6-[[4-[(E)-3-[6-[[4-[(E)-3-(1,3-benzoxazol-2-yl)prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1,3-benzothiazol-2-yl]prop-1-enyl]-2,5-dihydroxy-3,6-dimethylphenyl]methyl]-1-methylbenzimidazol-2-yl]prop-1-enyl]-3,5,6-trimethylbenzene-1,4-diol
CID 123175298
2-[8-[12-(1,3-Benzothiazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-2-yl]-2-[12-(1-methylbenzimidazol-2-yl)-[1]benzothiolo[2,3-a]carbazol-8-yl]-[1]benzothiolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 130369561
29-[15-(3-Cyclohexa-2,4-dien-1-ylphenyl)-11-thia-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),5,8,12(17),13,15-heptaen-13-yl]-3-oxa-24,29-diazaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.017,25.018,23]nonacosa-1(28),2(10),4,6,8,11,13,15,17(25),18,20,22,26-tridecaene
CID 130381975
6-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-5-yl)-1,3-benzoxazole
CID 130453317
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1H-indol-5-yl]-1,3-benzoxazole
CID 136657836

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole?
The IUPAC name of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole (CID 158632445) is 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole.
What is the SMILES notation for 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole?
The canonical SMILES for 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole is CC(C)(C)C1=CCc2cc(C(C)(C)C)ccc21.CC(C)(C)C1=CCc2ccc(C(C)(C)C)cc21.CC(C)(C)c1ccc2cc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2cc(C(C)(C)C)sc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2sc(C(C)(C)C)nc2c1.Cn1c(C(C)(C)C)nc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole?
The InChIKey is HZJCAGYEWUDHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H24.C16H24N2.C16H22O.C16H22S.C15H22N2.C15H21NO.C15H21NS/c1-16(2,3)13-8-9-14-12(11-13)7-10-15(14)17(4,5)6;1-16(2,3)13-9-7-12-8-10-15(14(12)11-13)17(4,5)6;1-15(2,3)11-8-9-12-13(10-11)18(7)14(17-12)16(4,5)6;2*1-15(2,3)12-8-7-11-9-14(16(4,5)6)17-13(11)10-12;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;2*1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6/h8-11H,7H2,1-6H3;7,9-11H,8H2,1-6H3;8-10H,1-7H3;2*7-10H,1-6H3;7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3.
What are the key properties of 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole?
2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole has a molecular weight of 1887.01 g/mol, XLogP of 38.10, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-1H-benzimidazole;2,6-ditert-butyl-1-benzofuran;2,5-ditert-butyl-1,3-benzothiazole;2,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;3,5-ditert-butyl-1H-indene;3,6-ditert-butyl-1H-indene;2,6-ditert-butyl-1-methylbenzimidazole is sourced from PubChem (CID 158632445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).