6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate

C163H208N8O13S — CID 159524148

IUPAC6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate
SMILESC#Cc1ccc(C(C)(C)C)cc1.C#Cc1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(=O)O.COC(=O)c1ccc(C(C)(C)C)cc1.COC(=O)c1cccc(C(C)(C)C)c1.COC(=O)c1ccccc1C(C)(C)C.COC(=O)c1ccccc1C(C)(C)C.Cc1nc2ccc(C(C)(C)C)cc2[nH]1.Cn1cnc2ccc(C(C)(C)C)cc21
InChIInChI=1S/2C12H16N2.4C12H16O2.C12H16O.2C12H14.C11H14N2.C11H13NS.C11H13N.2C11H14O2/c1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;2*1-12(2,3)10-8-6-5-7-9(10)11(13)14-4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-10-6-8-11(9-7-10)12(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13/h5-8H,1-4H3;5-7H,1-4H3,(H,13,14);4*5-8H,1-4H3;5-8H,1-4H3;2*1,6-9H,2-4H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3,(H,12,13)
InChIKeyMCEHADIBEKUZFB-UHFFFAOYSA-N
MW2519.57 g/mol
LogP40.91
Rot. Bonds7

About 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate

6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate (PubChem CID 159524148) has the molecular formula C163H208N8O13S and a molecular weight of 2519.57 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate
PubChem CID159524148
Molecular FormulaC163H208N8O13S
Molecular Weight2519.57 g/mol
Exact Mass2517.56
IUPAC Name6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate
SMILESC#Cc1ccc(C(C)(C)C)cc1.C#Cc1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(=O)O.COC(=O)c1ccc(C(C)(C)C)cc1.COC(=O)c1cccc(C(C)(C)C)c1.COC(=O)c1ccccc1C(C)(C)C.COC(=O)c1ccccc1C(C)(C)C.Cc1nc2ccc(C(C)(C)C)cc2[nH]1.Cn1cnc2ccc(C(C)(C)C)cc21
InChIInChI=1S/2C12H16N2.4C12H16O2.C12H16O.2C12H14.C11H14N2.C11H13NS.C11H13N.2C11H14O2/c1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;2*1-12(2,3)10-8-6-5-7-9(10)11(13)14-4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-10-6-8-11(9-7-10)12(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13/h5-8H,1-4H3;5-7H,1-4H3,(H,13,14);4*5-8H,1-4H3;5-8H,1-4H3;2*1,6-9H,2-4H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3,(H,12,13)
InChIKeyMCEHADIBEKUZFB-UHFFFAOYSA-N
XLogP40.91
TPSA308.73 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002519.57
LogP ≤ 540.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3H-benzimidazole-5-carboxylate;bis(methyl 3-methylbenzimidazole-5-carboxylate)
CID 158454175
1H-benzimidazole;4-(benzimidazol-1-yl)benzoic acid;methyl 4-fluorobenzoate
CID 159419098
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
methyl 3-(1,3-benzothiazole-6-carbonylamino)benzoate
CID 4797242
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
2-(1,3-benzothiazol-6-yl)-3-ethynylbenzoic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene
CID 122688539
2-(4-tert-butylanilino)-3H-benzimidazole-5-carboxylic acid
CID 82563058
methyl 2-(1,3-benzothiazole-6-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3459005
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
methyl 4-ethynylbenzoate
CID 640163
methyl 1,6-dimethylbenzimidazole-5-carboxylate
CID 121006340

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate (CID 159524148) is 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate is C#Cc1ccc(C(C)(C)C)cc1.C#Cc1cccc(C(C)(C)C)c1.CC(=O)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccc(C(=O)O)cc1.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccccc1C#N.CC(C)(C)c1ccccc1C(=O)O.COC(=O)c1ccc(C(C)(C)C)cc1.COC(=O)c1cccc(C(C)(C)C)c1.COC(=O)c1ccccc1C(C)(C)C.COC(=O)c1ccccc1C(C)(C)C.Cc1nc2ccc(C(C)(C)C)cc2[nH]1.Cn1cnc2ccc(C(C)(C)C)cc21.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate?
The InChIKey is MCEHADIBEKUZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N2.4C12H16O2.C12H16O.2C12H14.C11H14N2.C11H13NS.C11H13N.2C11H14O2/c1-12(2,3)9-5-6-10-11(7-9)14(4)8-13-10;1-8-13-10-6-5-9(12(2,3)4)7-11(10)14-8;1-12(2,3)10-7-5-9(6-8-10)11(13)14-4;1-12(2,3)10-7-5-6-9(8-10)11(13)14-4;2*1-12(2,3)10-8-6-5-7-9(10)11(13)14-4;1-9(13)10-6-5-7-11(8-10)12(2,3)4;1-5-10-6-8-11(9-7-10)12(2,3)4;1-5-10-7-6-8-11(9-10)12(2,3)4;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)10-7-5-4-6-9(10)8-12;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-11(2,3)9-7-5-4-6-8(9)10(12)13/h5-8H,1-4H3;5-7H,1-4H3,(H,13,14);4*5-8H,1-4H3;5-8H,1-4H3;2*1,6-9H,2-4H3;4-7H,1-3H3,(H,12,13);4-7H,1-3H3;4-7H,1-3H3;2*4-7H,1-3H3,(H,12,13).
What are the key properties of 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate?
6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate has a molecular weight of 2519.57 g/mol, XLogP of 40.91, 7 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;2-tert-butylbenzoic acid;4-tert-butylbenzoic acid;2-tert-butylbenzonitrile;6-tert-butyl-1,3-benzothiazole;1-tert-butyl-3-ethynylbenzene;1-tert-butyl-4-ethynylbenzene;6-tert-butyl-1-methylbenzimidazole;6-tert-butyl-2-methyl-1H-benzimidazole;1-(3-tert-butylphenyl)ethanone;bis(methyl 2-tert-butylbenzoate);methyl 3-tert-butylbenzoate;methyl 4-tert-butylbenzoate is sourced from PubChem (CID 159524148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).