10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid

C68H50B3BrN6O2 — CID 157456934

IUPAC10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid
SMILESBrc1cccc(B2c3ccccc3N(c3ccccc3)c3ccc(-c4ccccn4)cc32)c1.OB(O)c1ccccn1.c1ccc(N2c3ccccc3B(c3cccc(-c4ccccn4)c3)c3cc(-c4ccccn4)ccc32)cc1
InChIInChI=1S/C34H24BN3.C29H20BBrN2.C5H6BNO2/c1-2-13-28(14-3-1)38-33-18-5-4-15-29(33)35(27-12-10-11-25(23-27)31-16-6-8-21-36-31)30-24-26(19-20-34(30)38)32-17-7-9-22-37-32;31-23-10-8-9-22(20-23)30-25-13-4-5-15-28(25)33(24-11-2-1-3-12-24)29-17-16-21(19-26(29)30)27-14-6-7-18-32-27;8-6(9)5-3-1-2-4-7-5/h1-24H;1-20H;1-4,8-9H
InChIKeyBTLXEVMCLLSJGF-UHFFFAOYSA-N
MW1095.53 g/mol
LogP10.68
Rot. Bonds8

About 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid

10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid (PubChem CID 157456934) has the molecular formula C68H50B3BrN6O2 and a molecular weight of 1095.53 g/mol. Its IUPAC name is 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid.

Molecular Properties

Compound Name10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid
PubChem CID157456934
Molecular FormulaC68H50B3BrN6O2
Molecular Weight1095.53 g/mol
Exact Mass1094.35
IUPAC Name10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid
SMILESBrc1cccc(B2c3ccccc3N(c3ccccc3)c3ccc(-c4ccccn4)cc32)c1.OB(O)c1ccccn1.c1ccc(N2c3ccccc3B(c3cccc(-c4ccccn4)c3)c3cc(-c4ccccn4)ccc32)cc1
InChIInChI=1S/C34H24BN3.C29H20BBrN2.C5H6BNO2/c1-2-13-28(14-3-1)38-33-18-5-4-15-29(33)35(27-12-10-11-25(23-27)31-16-6-8-21-36-31)30-24-26(19-20-34(30)38)32-17-7-9-22-37-32;31-23-10-8-9-22(20-23)30-25-13-4-5-15-28(25)33(24-11-2-1-3-12-24)29-17-16-21(19-26(29)30)27-14-6-7-18-32-27;8-6(9)5-3-1-2-4-7-5/h1-24H;1-20H;1-4,8-9H
InChIKeyBTLXEVMCLLSJGF-UHFFFAOYSA-N
XLogP10.68
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.53
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid with MolForge

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Related Compounds

7-[(E)-2-[1-[4-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-phenylethenyl]pyridin-1-ium-1-yl]cyclohexyl]pyridin-1-ium-2-yl]-2-phenylethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene dibromide
CID 145968899
(6-Methyl-3-pyridinyl)boronic acid;2-[3-[3-[3-(6-methyl-3-pyridinyl)phenyl]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;1,3,5-tris(3-bromophenyl)benzene
CID 157242619
4-[5-bromo-4-[3-bromo-5-[4-(N-phenylanilino)phenyl]-4-pyridinyl]-3-pyridinyl]-N,N-diphenylaniline
CID 57342783
7-[(E)-2-[1-[4-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-1-phenylethenyl]pyridin-1-ium-1-yl]cyclohexyl]pyridin-1-ium-2-yl]-2-phenylethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 145947280
Tris(2-(3-bromophenyl)pyridine);gold(3+);2-phenylpyridine
CID 17836220
4-(6-pyridin-3-yl-3-pyridinyl)-N,N-bis[4-(6-pyridin-3-yl-3-pyridinyl)phenyl]aniline
CID 57702833
1-[3,5,7,9,11-Penta(isoquinolin-1-yl)cyclododecyl]isoquinoline
CID 58652046
3-[3,5,7,9,11-Penta(isoquinolin-3-yl)cyclododecyl]isoquinoline
CID 58652078
3-Bromoquinoline;quinolin-3-ylboronic acid
CID 69830783
CID 88987904
CID 88987904
5,23-Bis(6-pyridin-3-yl-2-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069678
5,23-Bis(6-pyridin-4-yl-3-pyridinyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069679

Frequently Asked Questions

What is the IUPAC name of 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid?
The IUPAC name of 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid (CID 157456934) is 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid.
What is the SMILES notation for 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid?
The canonical SMILES for 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid is Brc1cccc(B2c3ccccc3N(c3ccccc3)c3ccc(-c4ccccn4)cc32)c1.OB(O)c1ccccn1.c1ccc(N2c3ccccc3B(c3cccc(-c4ccccn4)c3)c3cc(-c4ccccn4)ccc32)cc1.
What is the InChIKey of 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid?
The InChIKey is BTLXEVMCLLSJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BN3.C29H20BBrN2.C5H6BNO2/c1-2-13-28(14-3-1)38-33-18-5-4-15-29(33)35(27-12-10-11-25(23-27)31-16-6-8-21-36-31)30-24-26(19-20-34(30)38)32-17-7-9-22-37-32;31-23-10-8-9-22(20-23)30-25-13-4-5-15-28(25)33(24-11-2-1-3-12-24)29-17-16-21(19-26(29)30)27-14-6-7-18-32-27;8-6(9)5-3-1-2-4-7-5/h1-24H;1-20H;1-4,8-9H.
What are the key properties of 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid?
10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid has a molecular weight of 1095.53 g/mol, XLogP of 10.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid is sourced from PubChem (CID 157456934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).