2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole

C110H146N6O4S4 — CID 158186825

IUPAC2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole
SMILESCC(C)(C)c1oc2ccccc2c1C(C)(C)C.CC(C)(C)c1sc2ccccc2c1C(C)(C)C.CC(C)c1cc2ncoc2cc1C(C)C.CC(C)c1cc2ncsc2cc1C(C)C.CC(C)c1ccc2ncoc2c1C(C)C.CC(C)c1ccc2ncsc2c1C(C)C.CC(C)c1ccc2ocnc2c1C(C)C.CC(C)c1ccc2scnc2c1C(C)C
InChIInChI=1S/C16H22O.C16H22S.3C13H17NO.3C13H17NS/c2*1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-8(2)10-5-12-13(15-7-14-12)6-11(10)9(3)4;1-8(2)10-5-6-11-13(14-7-15-11)12(10)9(3)4;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;1-8(2)10-5-12-13(15-7-14-12)6-11(10)9(3)4;1-8(2)10-5-6-11-13(14-7-15-11)12(10)9(3)4;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4/h2*7-10H,1-6H3;6*5-9H,1-4H3
InChIKeyFZFXQMGGEXAQPM-UHFFFAOYSA-N
MW1744.68 g/mol
LogP36.38
Rot. Bonds12

About 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole

2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole (PubChem CID 158186825) has the molecular formula C110H146N6O4S4 and a molecular weight of 1744.68 g/mol. Its IUPAC name is 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole
PubChem CID158186825
Molecular FormulaC110H146N6O4S4
Molecular Weight1744.68 g/mol
Exact Mass1743.03
IUPAC Name2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole
SMILESCC(C)(C)c1oc2ccccc2c1C(C)(C)C.CC(C)(C)c1sc2ccccc2c1C(C)(C)C.CC(C)c1cc2ncoc2cc1C(C)C.CC(C)c1cc2ncsc2cc1C(C)C.CC(C)c1ccc2ncoc2c1C(C)C.CC(C)c1ccc2ncsc2c1C(C)C.CC(C)c1ccc2ocnc2c1C(C)C.CC(C)c1ccc2scnc2c1C(C)C
InChIInChI=1S/C16H22O.C16H22S.3C13H17NO.3C13H17NS/c2*1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-8(2)10-5-12-13(15-7-14-12)6-11(10)9(3)4;1-8(2)10-5-6-11-13(14-7-15-11)12(10)9(3)4;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;1-8(2)10-5-12-13(15-7-14-12)6-11(10)9(3)4;1-8(2)10-5-6-11-13(14-7-15-11)12(10)9(3)4;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4/h2*7-10H,1-6H3;6*5-9H,1-4H3
InChIKeyFZFXQMGGEXAQPM-UHFFFAOYSA-N
XLogP36.38
TPSA129.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.68
LogP ≤ 536.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole with MolForge

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Related Compounds

3,3-difluoro-6-methyl-1,2-dihydroindene;2,6-dimethyl-1,3-benzothiazole;2,6-dimethyl-1,3-benzoxathiole;2,6-dimethyl-1,3-benzoxazole;2-fluoro-2,6-dimethyl-3H-1-benzofuran;6-methyl-1,3-benzothiazole;6-methyl-1,3-benzoxathiole;6-methyl-1,3-benzoxazole;3-methylbicyclo[4.2.0]octa-1(6),2,4-triene;6-methyl-2,3-dihydro-1-benzofuran;tris(5-methyl-2,3-dihydro-1H-indene);3-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene;6-methyl-1H-indene;5-methyl-3H-indole;2-methylnaphthalene;3-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene;6-methyl-1,2,3,4-tetrahydronaphthalene;2,3,6-trimethyl-1H-indene
CID 157127380
5-chloro-6-methyl-2-propan-2-yl-1,3-benzoxazole;5-chloro-2-propan-2-yl-1,3-benzothiazole;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-3H-pyrrole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzoxazole
CID 157280134
Benzo[g][1,3]benzoxazole;6-fluoro-1,3-benzoxazole;2-(methoxymethyl)-1,3-benzoxazole;2-(4-methoxyphenyl)-1,3-benzoxazole;6-methyl-1,3-benzoxazole;2-methyl-6-phenyl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-propan-2-yl-1,3-benzoxazole;2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole;2,5,6-trimethyl-1,3-benzoxazole
CID 157837042
Benzo[g][1,3]benzothiazol-2-yl-dimethyl-(8-methylnaphthalen-2-yl)silane;benzo[g][1,3]benzothiazol-2-yl-dimethyl-naphthalen-1-ylsilane;benzo[g][1,3]benzothiazol-2-yl-dimethyl-[4-(trifluoromethyl)phenyl]silane;benzo[g][1,3]benzoxazol-2-yl-dimethyl-(4-phenylphenyl)silane;benzo[g][1,3]benzoxazol-2-yl-dimethyl-phenylsilane;1,3-benzothiazol-2-yl-dimethyl-thiophen-3-ylsilane;(5-tert-butylthiophen-3-yl)-dimethyl-(6-methyl-1,3-benzothiazol-2-yl)silane;dimethyl-(7-methyl-1,3-benzothiazol-2-yl)-(5-methylthiophen-3-yl)silane
CID 157912259
5-methyl-2-(2-methylphenyl)-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzothiazole;5-methyl-2-phenyl-1,3-benzoxazole;bis(6-methyl-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-3H-indole)
CID 157941746
5-tert-butyl-2-[5-(5-tert-butyl-3H-indol-2-yl)thieno[3,2-b]thiophen-2-yl]-3H-indole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[5-(5,7-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3,6-diphenylthieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(5-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5-methyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzoxazole;2-[5-(5,6-diphenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-diphenyl-1,3-benzoxazole;2-[3,6-diphenyl-5-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thieno[3,2-b]thiophen-2-yl]-6-(trifluoromethyl)-1,3-benzothiazole
CID 158300514
6-chloro-2-propan-2-yl-1,3-benzothiazole;methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3-thiazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158364458
methane;bis(5-methyl-2-propan-2-yl-1,3-benzothiazole);6-methyl-2-propan-2-yl-1,3-benzothiazole;5-methyl-2-propan-2-yl-1,3-benzoxazole;bis(6-methyl-2-propan-2-yl-1,3-benzoxazole);bis(4-methyl-2-propan-2-yl-3H-indole);5-methyl-2-propan-2-yl-3H-indole;6-methyl-2-propan-2-yl-3H-indole;5-methyl-2-propan-2-yl-1,3-thiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole;2-propan-2-yl-3H-indole;2-propan-2-yl-1,3-oxazole;2-propan-2-yl-5-(trifluoromethyl)-1,3-benzothiazole
CID 158586125
1,3-Benzothiazol-2-yl-(4,5-dimethylfuran-3-yl)-dimethylsilane;dimethyl-(7-methyl-1,3-benzothiazol-2-yl)-(5-methylfuran-3-yl)silane;dimethyl-thiophen-3-yl-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]silane;ethyl-methyl-(5-methylthiophen-3-yl)-(6-phenyl-1,3-benzoxazol-2-yl)silane;(5-ethylthiophen-3-yl)-dimethyl-[6-(4-propan-2-ylphenyl)-1,3-benzoxazol-2-yl]silane;furan-3-yl-dimethyl-(6-methyl-1,3-benzothiazol-2-yl)silane;methyl-(5-methyl-1,3-benzothiazol-2-yl)-(5-methylfuran-3-yl)-pyrrol-1-ylsilane;methyl-(5-methyl-1,3-benzothiazol-2-yl)-(5-methylthiophen-3-yl)-phenylsilane
CID 159110073
Benzo[f][1,3]benzothiazol-2-yl-dimethyl-naphthalen-2-ylsilane;benzo[f][1,3]benzoxazol-2-yl-dimethyl-phenylsilane;[5,6-bis(trifluoromethyl)-1,3-benzothiazol-2-yl]-dimethyl-[4-(trifluoromethyl)phenyl]silane;(6,7-dimethyl-1,3-benzoxazol-2-yl)-dimethyl-(4-phenylphenyl)silane;dimethyl-(6-methyl-1,3-benzothiazol-2-yl)-naphthalen-1-ylsilane;dimethyl-naphthalen-2-yl-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]silane;dimethyl-phenyl-(4,5,6,7-tetramethyl-1,3-benzoxazol-2-yl)silane
CID 159201572
2-[9,10-Ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole
CID 159683662
Benzo[f][1,3]benzothiazol-2-yl-dimethyl-naphthalen-1-ylsilane;benzo[f][1,3]benzothiazol-2-yl-dimethyl-[4-(trifluoromethyl)phenyl]silane;benzo[f][1,3]benzoxazol-2-yl-dimethyl-(4-phenylphenyl)silane;[3,4-bis(trifluoromethyl)phenyl]-dimethyl-(6-trimethylsilyl-1,3-benzoxazol-2-yl)silane;dimethyl-(4-methylphenyl)-(6-trimethylsilyl-1,3-benzothiazol-2-yl)silane;dimethyl-(4-phenylphenyl)-(6-trimethylsilyl-1,3-benzoxazol-2-yl)silane
CID 159730650

Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole?
The IUPAC name of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole (CID 158186825) is 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole is CC(C)(C)c1oc2ccccc2c1C(C)(C)C.CC(C)(C)c1sc2ccccc2c1C(C)(C)C.CC(C)c1cc2ncoc2cc1C(C)C.CC(C)c1cc2ncsc2cc1C(C)C.CC(C)c1ccc2ncoc2c1C(C)C.CC(C)c1ccc2ncsc2c1C(C)C.CC(C)c1ccc2ocnc2c1C(C)C.CC(C)c1ccc2scnc2c1C(C)C.
What is the InChIKey of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole?
The InChIKey is FZFXQMGGEXAQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O.C16H22S.3C13H17NO.3C13H17NS/c2*1-15(2,3)13-11-9-7-8-10-12(11)17-14(13)16(4,5)6;1-8(2)10-5-12-13(15-7-14-12)6-11(10)9(3)4;1-8(2)10-5-6-11-13(14-7-15-11)12(10)9(3)4;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4;1-8(2)10-5-12-13(15-7-14-12)6-11(10)9(3)4;1-8(2)10-5-6-11-13(14-7-15-11)12(10)9(3)4;1-8(2)10-5-6-11-13(15-7-14-11)12(10)9(3)4/h2*7-10H,1-6H3;6*5-9H,1-4H3.
What are the key properties of 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole?
2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole has a molecular weight of 1744.68 g/mol, XLogP of 36.38, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-1-benzofuran;2,3-ditert-butyl-1-benzothiophene;4,5-di(propan-2-yl)-1,3-benzothiazole;5,6-di(propan-2-yl)-1,3-benzothiazole;6,7-di(propan-2-yl)-1,3-benzothiazole;4,5-di(propan-2-yl)-1,3-benzoxazole;5,6-di(propan-2-yl)-1,3-benzoxazole;6,7-di(propan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 158186825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).