5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate

C39H53B2F8N3O3 — CID 139042532

IUPAC5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate
SMILESCC(C)=O.CC(C)=O.Cc1cc(C)c(-n2c[n+](CC[n+]3coc4c(C(C)(C)C)cc(C(C)(C)C)cc43)c3ccccc32)c(C)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C33H41N3O.2C3H6O.2BF4/c1-22-16-23(2)30(24(3)17-22)36-20-34(27-12-10-11-13-28(27)36)14-15-35-21-37-31-26(33(7,8)9)18-25(19-29(31)35)32(4,5)6;2*1-3(2)4;2*2-1(3,4)5/h10-13,16-21H,14-15H2,1-9H3;2*1-2H3;;/q+2;;;2*-1
InChIKeyOADKABUTQSWUHY-UHFFFAOYSA-N
MW785.48 g/mol
LogP10.96
Rot. Bonds4

About 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate

5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate (PubChem CID 139042532) has the molecular formula C39H53B2F8N3O3 and a molecular weight of 785.48 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate.

Molecular Properties

Compound Name5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate
PubChem CID139042532
Molecular FormulaC39H53B2F8N3O3
Molecular Weight785.48 g/mol
Exact Mass785.41
IUPAC Name5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate
SMILESCC(C)=O.CC(C)=O.Cc1cc(C)c(-n2c[n+](CC[n+]3coc4c(C(C)(C)C)cc(C(C)(C)C)cc43)c3ccccc32)c(C)c1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C33H41N3O.2C3H6O.2BF4/c1-22-16-23(2)30(24(3)17-22)36-20-34(27-12-10-11-13-28(27)36)14-15-35-21-37-31-26(33(7,8)9)18-25(19-29(31)35)32(4,5)6;2*1-3(2)4;2*2-1(3,4)5/h10-13,16-21H,14-15H2,1-9H3;2*1-2H3;;/q+2;;;2*-1
InChIKeyOADKABUTQSWUHY-UHFFFAOYSA-N
XLogP10.96
TPSA59.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.48
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate with MolForge

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Related Compounds

Benzoxazole derivative 1
CID 45109843
N-(4-methoxyphenyl)-5-(1-methylindol-5-yl)-1,3-benzoxazol-2-amine
CID 45278624
2-[5-[2-(Cyclohexylamino)-1,3-benzoxazol-5-yl]indol-1-yl]acetamide
CID 45278628
5-(1-Methylindol-5-yl)-2-pyrrolidin-1-yl-1,3-benzoxazole
CID 45278790
5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
CID 45279281
5-(1-methylindol-5-yl)-N-pyridin-3-yl-1,3-benzoxazol-2-amine
CID 45279553
N-methyl-5-(1-methylindol-5-yl)-N-phenyl-1,3-benzoxazol-2-amine
CID 45279640
5-(1-Methylindol-5-yl)-2-morpholin-4-yl-1,3-benzoxazole
CID 45279642
2-(1,3-Dihydroisoindol-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68656656
N-cyclohexyl-5-(1-methylindol-5-yl)-1,3-benzoxazol-2-amine
CID 68656663
5-(1-Methylindol-5-yl)-2-(4-phenylpiperazin-1-yl)-1,3-benzoxazole
CID 68656913
2-(3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 68657526

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate?
The IUPAC name of 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate (CID 139042532) is 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate.
What is the SMILES notation for 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate?
The canonical SMILES for 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate is CC(C)=O.CC(C)=O.Cc1cc(C)c(-n2c[n+](CC[n+]3coc4c(C(C)(C)C)cc(C(C)(C)C)cc43)c3ccccc32)c(C)c1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate?
The InChIKey is OADKABUTQSWUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O.2C3H6O.2BF4/c1-22-16-23(2)30(24(3)17-22)36-20-34(27-12-10-11-13-28(27)36)14-15-35-21-37-31-26(33(7,8)9)18-25(19-29(31)35)32(4,5)6;2*1-3(2)4;2*2-1(3,4)5/h10-13,16-21H,14-15H2,1-9H3;2*1-2H3;;/q+2;;;2*-1.
What are the key properties of 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate?
5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate has a molecular weight of 785.48 g/mol, XLogP of 10.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-[2-[3-(2,4,6-trimethylphenyl)benzimidazol-1-ium-1-yl]ethyl]-1,3-benzoxazol-3-ium;bis(propan-2-one);ditetrafluoroborate is sourced from PubChem (CID 139042532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).