1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)

C90H126N6O2S — CID 159870549

IUPAC1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)
SMILESC.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2scnc12.Cc1cc(C(C)(C)C)c2occc2c1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.c1ccc2occc2c1
InChIInChI=1S/C13H16O.C12H15N.C11H14N2.C11H13NS.2C9H9N.C8H6O.3C5H12.2CH4/c1-9-7-10-5-6-14-12(10)11(8-9)13(2,3)4;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4;;/h5-8H,1-4H3;4-8,13H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3;2*2-7H,1H3;1-6H;3*1-4H3;2*1H4
InChIKeyNSHCCHXBWVYWFW-UHFFFAOYSA-N
MW1356.10 g/mol
LogP26.51
Rot. Bonds

About 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)

1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole) (PubChem CID 159870549) has the molecular formula C90H126N6O2S and a molecular weight of 1356.10 g/mol. Its IUPAC name is 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole).

Molecular Properties

Compound Name1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)
PubChem CID159870549
Molecular FormulaC90H126N6O2S
Molecular Weight1356.10 g/mol
Exact Mass1354.97
IUPAC Name1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)
SMILESC.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2scnc12.Cc1cc(C(C)(C)C)c2occc2c1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.c1ccc2occc2c1
InChIInChI=1S/C13H16O.C12H15N.C11H14N2.C11H13NS.2C9H9N.C8H6O.3C5H12.2CH4/c1-9-7-10-5-6-14-12(10)11(8-9)13(2,3)4;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4;;/h5-8H,1-4H3;4-8,13H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3;2*2-7H,1H3;1-6H;3*1-4H3;2*1H4
InChIKeyNSHCCHXBWVYWFW-UHFFFAOYSA-N
XLogP26.51
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001356.10
LogP ≤ 526.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole) with MolForge

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Related Compounds

2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
2-[8-[8-[9-(6-Phenyl-1,2-dihydropyridin-2-yl)carbazol-3-yl]dibenzofuran-2-yl]dibenzofuran-2-yl]-1,3-benzothiazole
CID 117900847
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole;2,8-bis(5-thiophen-2-ylthiophen-2-yl)dibenzofuran
CID 123292338
1-(furan-2-yl)-2-[3-(1-methylpyrrolidin-3-yl)-1H-indol-5-yl]ethanimine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohexan-1-amine;4-[5-(2-imino-2-thiophen-2-ylethyl)-1H-indol-3-yl]-N,N-dimethylcyclohex-3-en-1-amine
CID 123653830
4,6-Bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 137473715
1-[2-(1-benzofuran-2-yl)-3-(2,3-dihydroindol-1-yl)-4-(3H-indol-2-yl)-1-benzothiophen-5-yl]-2H-isoindole
CID 141036926
2-[1-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-5-(furan-2-yl)-4-(1H-indol-2-yl)-6-thiophen-2-ylpyrimidin-2-yl]-1,3-thiazole
CID 141121032
2-[2-(1-benzofuran-2-yl)-4-(1H-pyrrol-2-yl)-1-benzothiophen-3-yl]-1,3-benzothiazole
CID 141142491
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-6-(1,3-benzothiazol-2-yl)-5-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
CID 141147143
4-[2-(1-benzofuran-2-yl)-3-(2-benzofuran-1-yl)-4-(1-benzothiophen-2-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,2,3-benzothiadiazole
CID 141280255

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)?
The IUPAC name of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole) (CID 159870549) is 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole).
What is the SMILES notation for 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)?
The canonical SMILES for 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole) is C.C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1cccc2cc[nH]c12.CC(C)(C)c1cccc2scnc12.Cc1cc(C(C)(C)C)c2occc2c1.Cn1ccc2ccccc21.Cn1ccc2ccccc21.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)?
The InChIKey is NSHCCHXBWVYWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.C12H15N.C11H14N2.C11H13NS.2C9H9N.C8H6O.3C5H12.2CH4/c1-9-7-10-5-6-14-12(10)11(8-9)13(2,3)4;1-12(2,3)10-6-4-5-9-7-8-13-11(9)10;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4;;/h5-8H,1-4H3;4-8,13H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3;2*2-7H,1H3;1-6H;3*1-4H3;2*1H4.
What are the key properties of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole)?
1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole) has a molecular weight of 1356.10 g/mol, XLogP of 26.51, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-1H-indole;7-tert-butyl-5-methyl-1-benzofuran;tris(2,2-dimethylpropane);methane;bis(1-methylindole) is sourced from PubChem (CID 159870549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).