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

C35H42N2O2 — CID 157287499

IUPAC6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran
SMILESCC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/2C12H14O.C11H14N2/c1-12(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/h2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyBAKFWBGLGQBJAO-UHFFFAOYSA-N
MW522.73 g/mol
LogP10.32
Rot. Bonds

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

6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran (PubChem CID 157287499) has the molecular formula C35H42N2O2 and a molecular weight of 522.73 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran
PubChem CID157287499
Molecular FormulaC35H42N2O2
Molecular Weight522.73 g/mol
Exact Mass522.32
IUPAC Name6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran
SMILESCC(C)(C)c1ccc2ccoc2c1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2occc2c1
InChIInChI=1S/2C12H14O.C11H14N2/c1-12(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/h2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13)
InChIKeyBAKFWBGLGQBJAO-UHFFFAOYSA-N
XLogP10.32
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 510.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

Fgi-103
CID 5477931
1-[4-[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]phenyl]-2,2,2-trifluoroethanone
CID 59604532
[7-(3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 59604689
2-(3H-benzimidazol-5-yl)-6,7,10-trimethoxybenzo[h]chromen-4-one
CID 141533892
2-Dibenzofuran-2-yl-1H-benzoimidazole-5-carboxylic acid amide
CID 11427396
2-[4-[5-(1H-benzimidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139629
2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
2-[4-[5-[4-(5-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]furan-2-yl]phenyl]-1H-benzimidazole-5-carboximidamide;hydrochloride
CID 135998851
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
1-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazole
CID 162647481
2-[4-[5-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenyl]-2-furyl]phenyl]-3H-benzimidazole-5-carboxamidine
CID 460067

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran (CID 157287499) is 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran is 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?
The InChIKey is BAKFWBGLGQBJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14O.C11H14N2/c1-12(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/h2*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?
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran has a molecular weight of 522.73 g/mol, XLogP of 10.32, 0 rotatable bonds, 1 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 is sourced from PubChem (CID 157287499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).