5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C52H57BBr2N8O2 — CID 167653276

IUPAC5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)ncn2C1CC1.Brc1ccc2ncn(C3CC3)c2c1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc2c(c1)ncn2C1CC1.C=Cc1ccc2ncn(C3CC3)c2c1
InChIInChI=1S/2C12H12N2.2C10H9BrN2.C8H15BO2/c1-2-9-3-6-12-11(7-9)13-8-14(12)10-4-5-10;1-2-9-3-6-11-12(7-9)14(8-13-11)10-4-5-10;11-7-1-4-10-9(5-7)12-6-13(10)8-2-3-8;11-7-1-4-9-10(5-7)13(6-12-9)8-2-3-8;1-6-9-10-7(2,3)8(4,5)11-9/h2*2-3,6-8,10H,1,4-5H2;2*1,4-6,8H,2-3H2;6H,1H2,2-5H3
InChIKeyQWSAOMBBMDCPPK-UHFFFAOYSA-N
MW996.70 g/mol
LogP14.10
Rot. Bonds7

About 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 167653276) has the molecular formula C52H57BBr2N8O2 and a molecular weight of 996.70 g/mol. Its IUPAC name is 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID167653276
Molecular FormulaC52H57BBr2N8O2
Molecular Weight996.70 g/mol
Exact Mass994.31
IUPAC Name5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESBrc1ccc2c(c1)ncn2C1CC1.Brc1ccc2ncn(C3CC3)c2c1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc2c(c1)ncn2C1CC1.C=Cc1ccc2ncn(C3CC3)c2c1
InChIInChI=1S/2C12H12N2.2C10H9BrN2.C8H15BO2/c1-2-9-3-6-12-11(7-9)13-8-14(12)10-4-5-10;1-2-9-3-6-11-12(7-9)14(8-13-11)10-4-5-10;11-7-1-4-10-9(5-7)12-6-13(10)8-2-3-8;11-7-1-4-9-10(5-7)13(6-12-9)8-2-3-8;1-6-9-10-7(2,3)8(4,5)11-9/h2*2-3,6-8,10H,1,4-5H2;2*1,4-6,8H,2-3H2;6H,1H2,2-5H3
InChIKeyQWSAOMBBMDCPPK-UHFFFAOYSA-N
XLogP14.10
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.70
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-1-tert-butyl-2-[4-[2-[2-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]ethyl]-2-(1,2,4-triazol-1-yl)phenyl]benzimidazole
CID 123627728
5-Bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;ethane
CID 144196515
1-[(4-Bromophenyl)methyl]benzimidazole;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole
CID 157387350
N,N-bis(4-bromophenyl)-4-phenylaniline;N,N-bis[4-[3-(1,2-diphenylbenzimidazol-5-yl)phenyl]phenyl]-4-phenylaniline;5-(3-bromophenyl)-1,2-diphenylbenzimidazole;bis(1,2-diphenyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole)
CID 157847895
2-Bromo-6-phenylbenzimidazolo[1,2-a]benzimidazole;6-phenyl-2-(9-phenylcarbazol-3-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 158092550
1-(6-Bromobenzimidazol-1-yl)-2-methylpropan-2-ol;methane;2-methyl-1-[6-(5-methyl-2-pyridinyl)benzimidazol-1-yl]propan-2-ol;2-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-1-yl]propan-2-ol
CID 158179446
9-(3-Bromophenyl)carbazole;2-(5-bromo-3-pyridinyl)-1-phenylbenzimidazole;hydride;molecular hydrogen;9-[3-[5-(1-phenylbenzimidazol-2-yl)-3-pyridinyl]phenyl]carbazole;9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 158207776
5-(3-bromophenyl)-1,2-diphenylbenzimidazole;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;bis(1,2-diphenyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzimidazole)
CID 158331438
1-(2-amino-5-bromobenzimidazol-1-yl)-2-methylpropan-2-ol;1-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)benzimidazol-1-yl]-2-methylpropan-2-ol;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 158658282
5-Bromo-1,6-dimethylbenzimidazole;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;1,6-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158677256
CID 158787928
CID 158787928
5-Bromo-1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;1-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrazin-2-amine
CID 159059180

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 167653276) is 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is Brc1ccc2c(c1)ncn2C1CC1.Brc1ccc2ncn(C3CC3)c2c1.C=CB1OC(C)(C)C(C)(C)O1.C=Cc1ccc2c(c1)ncn2C1CC1.C=Cc1ccc2ncn(C3CC3)c2c1.
What is the InChIKey of 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QWSAOMBBMDCPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.2C10H9BrN2.C8H15BO2/c1-2-9-3-6-12-11(7-9)13-8-14(12)10-4-5-10;1-2-9-3-6-11-12(7-9)14(8-13-11)10-4-5-10;11-7-1-4-10-9(5-7)12-6-13(10)8-2-3-8;11-7-1-4-9-10(5-7)13(6-12-9)8-2-3-8;1-6-9-10-7(2,3)8(4,5)11-9/h2*2-3,6-8,10H,1,4-5H2;2*1,4-6,8H,2-3H2;6H,1H2,2-5H3.
What are the key properties of 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 996.70 g/mol, XLogP of 14.10, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-cyclopropylbenzimidazole;6-bromo-1-cyclopropylbenzimidazole;1-cyclopropyl-5-ethenylbenzimidazole;1-cyclopropyl-6-ethenylbenzimidazole;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 167653276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).