6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole

C47H57N3O2 — CID 159755824

IUPAC6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/C12H15N.2C12H14O.C11H14N2/c2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-8,13H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyNEGAAOKSDNHLFX-UHFFFAOYSA-N
MW695.99 g/mol
LogP13.79
Rot. Bonds

About 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole

6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole (PubChem CID 159755824) has the molecular formula C47H57N3O2 and a molecular weight of 695.99 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole
PubChem CID159755824
Molecular FormulaC47H57N3O2
Molecular Weight695.99 g/mol
Exact Mass695.45
IUPAC Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole
SMILESCC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/C12H15N.2C12H14O.C11H14N2/c2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-8,13H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyNEGAAOKSDNHLFX-UHFFFAOYSA-N
XLogP13.79
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.99
LogP ≤ 513.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-propan-2-yl-2-[4-[5-[4-[5-(N-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide
CID 136054612
N-isopropyl-2-[4-[5-[4-[6-(N-isopropylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]-2-furyl]phenyl]-3H-benzimidazole-5-carboxamidine
CID 135415331
N-isopropyl-2-[4-[6-[6-(N-isopropylcarbamimidoyl)-1H-benzimidazol-2-yl]-4-oxo-chromen-2-yl]phenyl]-3H-benzimidazole-5-carboxamidine
CID 135524677
5-(benzofuran-6-yl)-N-(1h-indol-3-yl)isoindoline-2-carboxamide
CID 176082362
5-(benzofuran-5-yl)-N-(1h-indol-3-yl)isoindoline-2-carboxamide
CID 176082364
(2S)-2-amino-1-[(2S)-2-[7-[5-[2-[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluoro-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 68274171
5-[4,6-Difluoro-5-(1-methyl-1H-indol-5-yl)-1H-benzoimidazol-2-yloxy]-2-methyl-benzoic acid methyl ester
CID 68659475
5-[[4,6-difluoro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzaldehyde
CID 88575648
(4R,6R)-4-[7-[3-fluoro-5-[2-[(2S)-pyrrolidin-2-yl]-4,5-dihydro-1H-imidazol-5-yl]-1-benzofuran-2-yl]-3H-benzo[e]benzimidazol-2-yl]-6-N-methoxy-7-methyloctane-1,6-diamine
CID 117681415
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
CID 123159646
[(3S)-3-[[2-[4-(1-benzofuran-5-yl)phenyl]-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
CID 123366624
[(3S)-3-[[2-[4-(1-benzofuran-6-yl)phenyl]-5-(trifluoromethyl)benzimidazol-1-yl]methyl]pyrrolidin-3-yl]-cyclopropylmethanone
CID 123679312

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole (CID 159755824) is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole is CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2occc2c1.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole?
The InChIKey is NEGAAOKSDNHLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.2C12H14O.C11H14N2/c2*1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-12(2,3)10-5-4-9-6-7-13-11(9)8-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h4-8,13H,1-3H3;2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13).
What are the key properties of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole?
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole has a molecular weight of 695.99 g/mol, XLogP of 13.79, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;5-tert-butyl-1H-indole is sourced from PubChem (CID 159755824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).