[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid

C28H23BN4O2 — CID 102488637

IUPAC[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid
SMILESCn1c(-c2cc(-c3ccc(B(O)O)cc3)cc(-c3nc4ccccc4n3C)c2)nc2ccccc21
InChIInChI=1S/C28H23BN4O2/c1-32-25-9-5-3-7-23(25)30-27(32)20-15-19(18-11-13-22(14-12-18)29(34)35)16-21(17-20)28-31-24-8-4-6-10-26(24)33(28)2/h3-17,34-35H,1-2H3
InChIKeySTMOYLFHTDHAPS-UHFFFAOYSA-N
MW458.33 g/mol
LogP4.14
Rot. Bonds4

About [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid

[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid (PubChem CID 102488637) has the molecular formula C28H23BN4O2 and a molecular weight of 458.33 g/mol. Its IUPAC name is [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid
PubChem CID102488637
Molecular FormulaC28H23BN4O2
Molecular Weight458.33 g/mol
Exact Mass458.19
IUPAC Name[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid
SMILESCn1c(-c2cc(-c3ccc(B(O)O)cc3)cc(-c3nc4ccccc4n3C)c2)nc2ccccc21
InChIInChI=1S/C28H23BN4O2/c1-32-25-9-5-3-7-23(25)30-27(32)20-15-19(18-11-13-22(14-12-18)29(34)35)16-21(17-20)28-31-24-8-4-6-10-26(24)33(28)2/h3-17,34-35H,1-2H3
InChIKeySTMOYLFHTDHAPS-UHFFFAOYSA-N
XLogP4.14
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.33
LogP ≤ 54.14
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

1-methyl-2-[6-(1-methylbenzimidazol-2-yl)-4-phenyl-2-pyridinyl]benzimidazole
CID 15804948
1-methyl-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 888632
2-(4-iodophenyl)-1-methylbenzimidazole
CID 23094064
2-(4-chlorophenyl)-1-methylbenzimidazole
CID 974595
[4-[1-(3-phenylphenyl)benzimidazol-2-yl]phenyl]boronic acid
CID 163212305
2-amino-5-(1-methylbenzimidazol-2-yl)phenol
CID 60835038
1-methyl-2-[3-[3-[3-(1-methylbenzimidazol-2-yl)phenyl]-4-phenylphenyl]phenyl]benzimidazole
CID 175716577
1-methyl-2-[4-[5-[4-(1-methylbenzimidazol-2-yl)phenyl]naphthalen-2-yl]phenyl]benzimidazole
CID 118055725
1-methyl-2-[3-[3-[3-(1-methylbenzimidazol-2-yl)phenyl]-4,5-diphenylphenyl]phenyl]benzimidazole
CID 175716634
2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
2-methoxy-4-(1-methylbenzimidazol-2-yl)aniline
CID 82354639
2-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-1-methylbenzimidazole
CID 167412523

Frequently Asked Questions

What is the IUPAC name of [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid (CID 102488637) is [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid is Cn1c(-c2cc(-c3ccc(B(O)O)cc3)cc(-c3nc4ccccc4n3C)c2)nc2ccccc21.
What is the InChIKey of [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid?
The InChIKey is STMOYLFHTDHAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BN4O2/c1-32-25-9-5-3-7-23(25)30-27(32)20-15-19(18-11-13-22(14-12-18)29(34)35)16-21(17-20)28-31-24-8-4-6-10-26(24)33(28)2/h3-17,34-35H,1-2H3.
What are the key properties of [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid?
[4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid has a molecular weight of 458.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,5-bis(1-methylbenzimidazol-2-yl)phenyl]phenyl]boronic acid is sourced from PubChem (CID 102488637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).