bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine

C136H195N12O3S2+ — CID 157476621

IUPACbis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)cc[n+]2C1.CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)cn2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2scc(C(C)(C)C)c2c1.CC(C)(C)c1cnc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/2C16H22S.C15H23N2.3C15H22N2.2C15H21NO.C14H20N2O/c1-15(2,3)11-7-8-14-12(9-11)13(10-17-14)16(4,5)6;1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11;1-14(2,3)11-7-8-17-10-12(15(4,5)6)16-13(17)9-11;1-14(2,3)11-7-8-13-16-12(15(4,5)6)10-17(13)9-11;2*1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-13(2,3)9-7-10-11(15-8-9)17-12(16-10)14(4,5)6/h2*7-10H,1-6H3;7-9H,10H2,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3;7-8H,1-6H3/q;;+1;;;;;;
InChIKeySOANIANVQYAXCA-UHFFFAOYSA-N
MW2110.27 g/mol
LogP39.30
Rot. Bonds

About bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine

bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 157476621) has the molecular formula C136H195N12O3S2+ and a molecular weight of 2110.27 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Namebis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine
PubChem CID157476621
Molecular FormulaC136H195N12O3S2+
Molecular Weight2110.27 g/mol
Exact Mass2108.49
IUPAC Namebis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCC(C)(C)C1=Nc2cc(C(C)(C)C)cc[n+]2C1.CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)cn2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2scc(C(C)(C)C)c2c1.CC(C)(C)c1cnc2oc(C(C)(C)C)nc2c1
InChIInChI=1S/2C16H22S.C15H23N2.3C15H22N2.2C15H21NO.C14H20N2O/c1-15(2,3)11-7-8-14-12(9-11)13(10-17-14)16(4,5)6;1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11;1-14(2,3)11-7-8-17-10-12(15(4,5)6)16-13(17)9-11;1-14(2,3)11-7-8-13-16-12(15(4,5)6)10-17(13)9-11;2*1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-13(2,3)9-7-10-11(15-8-9)17-12(16-10)14(4,5)6/h2*7-10H,1-6H3;7-9H,10H2,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3;7-8H,1-6H3/q;;+1;;;;;;
InChIKeySOANIANVQYAXCA-UHFFFAOYSA-N
XLogP39.30
TPSA181.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002110.27
LogP ≤ 539.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine (CID 157476621) is bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine is CC(C)(C)C1=Nc2cc(C(C)(C)C)cc[n+]2C1.CC(C)(C)c1ccc2c(C(C)(C)C)csc2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)[nH]c2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)cn2c1.CC(C)(C)c1ccc2nc(C(C)(C)C)oc2c1.CC(C)(C)c1ccc2oc(C(C)(C)C)nc2c1.CC(C)(C)c1ccc2scc(C(C)(C)C)c2c1.CC(C)(C)c1cnc2oc(C(C)(C)C)nc2c1.
What is the InChIKey of bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is SOANIANVQYAXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H22S.C15H23N2.3C15H22N2.2C15H21NO.C14H20N2O/c1-15(2,3)11-7-8-14-12(9-11)13(10-17-14)16(4,5)6;1-15(2,3)11-7-8-12-13(16(4,5)6)10-17-14(12)9-11;1-14(2,3)11-7-8-17-10-12(15(4,5)6)16-13(17)9-11;1-14(2,3)11-7-8-13-16-12(15(4,5)6)10-17(13)9-11;2*1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-14(2,3)10-7-8-12-11(9-10)16-13(17-12)15(4,5)6;1-14(2,3)10-7-8-11-12(9-10)17-13(16-11)15(4,5)6;1-13(2,3)9-7-10-11(15-8-9)17-12(16-10)14(4,5)6/h2*7-10H,1-6H3;7-9H,10H2,1-6H3;7-10H,1-6H3;2*7-9H,1-6H3,(H,16,17);2*7-9H,1-6H3;7-8H,1-6H3/q;;+1;;;;;;.
What are the key properties of bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine?
bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 2110.27 g/mol, XLogP of 39.30, 0 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-1H-benzimidazole);3,5-ditert-butyl-1-benzothiophene;3,6-ditert-butyl-1-benzothiophene;2,5-ditert-butyl-1,3-benzoxazole;2,6-ditert-butyl-1,3-benzoxazole;2,6-ditert-butylimidazo[1,2-a]pyridine;2,7-ditert-butyl-3H-imidazo[1,2-a]pyridin-4-ium;2,6-ditert-butyl-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 157476621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).