2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole

C35H26BN3 — CID 174077120

IUPAC2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2N(c3ccccc3)c3ccccc3N2c2ccccn2)cc1
InChIInChI=1S/C35H26BN3/c1-4-15-27(16-5-1)30-21-14-22-31(28-17-6-2-7-18-28)35(30)36-38(29-19-8-3-9-20-29)32-23-10-11-24-33(32)39(36)34-25-12-13-26-37-34/h1-26H
InChIKeyGDEZIOQPCBTDIK-UHFFFAOYSA-N
MW499.43 g/mol
LogP8.10
Rot. Bonds5

About 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole

2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole (PubChem CID 174077120) has the molecular formula C35H26BN3 and a molecular weight of 499.43 g/mol. Its IUPAC name is 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
PubChem CID174077120
Molecular FormulaC35H26BN3
Molecular Weight499.43 g/mol
Exact Mass499.22
IUPAC Name2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2N(c3ccccc3)c3ccccc3N2c2ccccn2)cc1
InChIInChI=1S/C35H26BN3/c1-4-15-27(16-5-1)30-21-14-22-31(28-17-6-2-7-18-28)35(30)36-38(29-19-8-3-9-20-29)32-23-10-11-24-33(32)39(36)34-25-12-13-26-37-34/h1-26H
InChIKeyGDEZIOQPCBTDIK-UHFFFAOYSA-N
XLogP8.10
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.43
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole
CID 58036535
2,20-bis(3-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543618
2-(2,6-diphenylphenyl)-4-methyl-3-(1-methylpyridin-1-ium-2-yl)-1-phenyl-1,3,2-benzodiazaborole
CID 156667397
6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinine
CID 155616300
2-(2,6-dimethylphenyl)-3-pyridin-2-yl-1,3,2-benzoxazaborole
CID 156623363
4-(20-phenyl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaen-2-yl)benzonitrile
CID 163768653
2,6,16,20-tetraphenyl-2,5,7,11,15,17,20-heptaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9,11,13(21),14,16,18-nonaene
CID 155614072
2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 166043800
2-phenyl-20-(4-phenylbenzo[h]quinazolin-2-yl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 142543703
5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 156622922
21-(4-phenyl-2-pyridinyl)-6,14,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2(7),3,5,8,10,12,15,17,19-nonaene
CID 163476332

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The IUPAC name of 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole (CID 174077120) is 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole is c1ccc(-c2cccc(-c3ccccc3)c2B2N(c3ccccc3)c3ccccc3N2c2ccccn2)cc1.
What is the InChIKey of 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The InChIKey is GDEZIOQPCBTDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26BN3/c1-4-15-27(16-5-1)30-21-14-22-31(28-17-6-2-7-18-28)35(30)36-38(29-19-8-3-9-20-29)32-23-10-11-24-33(32)39(36)34-25-12-13-26-37-34/h1-26H.
What are the key properties of 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole?
2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole has a molecular weight of 499.43 g/mol, XLogP of 8.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diphenylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborole is sourced from PubChem (CID 174077120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).