9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid

C54H38BBrN4O2 — CID 157055200

IUPAC9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid
SMILESBrc1ccc2nc3c4ccccc4ccn3c2c1.OB(O)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2ccc3nc4c5ccccc5ccn4c3c2)cc1
InChIInChI=1S/C27H18N2.C15H9BrN2.C12H11BO2/c1-2-8-19(9-3-1)22-11-6-7-12-23(22)21-14-15-25-26(18-21)29-17-16-20-10-4-5-13-24(20)27(29)28-25;16-11-5-6-13-14(9-11)18-8-7-10-3-1-2-4-12(10)15(18)17-13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H
InChIKeyAARBMMNIJHWSDI-UHFFFAOYSA-N
MW865.64 g/mol
LogP12.41
Rot. Bonds4

About 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid

9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid (PubChem CID 157055200) has the molecular formula C54H38BBrN4O2 and a molecular weight of 865.64 g/mol. Its IUPAC name is 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid.

Molecular Properties

Compound Name9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid
PubChem CID157055200
Molecular FormulaC54H38BBrN4O2
Molecular Weight865.64 g/mol
Exact Mass864.23
IUPAC Name9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid
SMILESBrc1ccc2nc3c4ccccc4ccn3c2c1.OB(O)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2ccc3nc4c5ccccc5ccn4c3c2)cc1
InChIInChI=1S/C27H18N2.C15H9BrN2.C12H11BO2/c1-2-8-19(9-3-1)22-11-6-7-12-23(22)21-14-15-25-26(18-21)29-17-16-20-10-4-5-13-24(20)27(29)28-25;16-11-5-6-13-14(9-11)18-8-7-10-3-1-2-4-12(10)15(18)17-13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H
InChIKeyAARBMMNIJHWSDI-UHFFFAOYSA-N
XLogP12.41
TPSA75.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.64
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 53232285
8-(3-Cyclohexylbenzimidazol-5-yl)-6-naphthalen-1-ylimidazo[1,2-a]pyrazine
CID 155806243
6-(4-Bromophenyl)-8-(3-cyclohexylbenzimidazol-5-yl)imidazo[1,2-a]pyrazine
CID 155808728
8-(3-Benzylbenzimidazol-5-yl)-6-naphthalen-1-ylimidazo[1,2-a]pyrazine
CID 155815738
14-Bromobenzo[7,8]indolizino[2,3-b]quinoxaline
CID 375027
18,23-Diphenyl-5,10,13,18,23-pentazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.024,29]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20,22(30),24,26,28-tetradecaene
CID 163647459
10-[4,6-Bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-pyrrol-1-ium-2-yl-15,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,16,18,20-decaene
CID 163675806
3-[[8-Bromo-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[8-ethenyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 159870844
3-[(7-Bromoimidazo[1,2-a]quinoxalin-4-yl)amino]propan-1-ol;3-[[7-[2-(trifluoromethyl)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 160469688
6-(6-bromo-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;6-(6-ethyl-2-methylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 161019893
2-(4-Bromoindol-1-yl)-6,7-dimethyl-3-phenylquinoxaline
CID 73294575
8,9-Dimethylbenzimidazolo[2,1-a]isoquinoline
CID 139205223

Frequently Asked Questions

What is the IUPAC name of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?
The IUPAC name of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid (CID 157055200) is 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid.
What is the SMILES notation for 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?
The canonical SMILES for 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid is Brc1ccc2nc3c4ccccc4ccn3c2c1.OB(O)c1ccccc1-c1ccccc1.c1ccc(-c2ccccc2-c2ccc3nc4c5ccccc5ccn4c3c2)cc1.
What is the InChIKey of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?
The InChIKey is AARBMMNIJHWSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2.C15H9BrN2.C12H11BO2/c1-2-8-19(9-3-1)22-11-6-7-12-23(22)21-14-15-25-26(18-21)29-17-16-20-10-4-5-13-24(20)27(29)28-25;16-11-5-6-13-14(9-11)18-8-7-10-3-1-2-4-12(10)15(18)17-13;14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-18H;1-9H;1-9,14-15H.
What are the key properties of 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid?
9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid has a molecular weight of 865.64 g/mol, XLogP of 12.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromobenzimidazolo[2,1-a]isoquinoline;9-(2-phenylphenyl)benzimidazolo[2,1-a]isoquinoline;(2-phenylphenyl)boronic acid is sourced from PubChem (CID 157055200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).