2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole

C38H33B3Br3N9 — CID 58036630

IUPAC2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole
SMILESCC(CN1B(Br)N(c2ccccn2)c2ccccc21)(CN1B(Br)N(c2ccccn2)c2ccccc21)CN1B(Br)N(c2ccccn2)c2ccccc21
InChIInChI=1S/C38H33B3Br3N9/c1-38(26-48-29-14-2-5-17-32(29)51(39(48)42)35-20-8-11-23-45-35,27-49-30-15-3-6-18-33(30)52(40(49)43)36-21-9-12-24-46-36)28-50-31-16-4-7-19-34(31)53(41(50)44)37-22-10-13-25-47-37/h2-25H,26-28H2,1H3
InChIKeyITCBRNUCVYRMQW-UHFFFAOYSA-N
MW887.89 g/mol
LogP9.29
Rot. Bonds9

About 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole

2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole (PubChem CID 58036630) has the molecular formula C38H33B3Br3N9 and a molecular weight of 887.89 g/mol. Its IUPAC name is 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole.

Molecular Properties

Compound Name2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole
PubChem CID58036630
Molecular FormulaC38H33B3Br3N9
Molecular Weight887.89 g/mol
Exact Mass885.07
IUPAC Name2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole
SMILESCC(CN1B(Br)N(c2ccccn2)c2ccccc21)(CN1B(Br)N(c2ccccn2)c2ccccc21)CN1B(Br)N(c2ccccn2)c2ccccc21
InChIInChI=1S/C38H33B3Br3N9/c1-38(26-48-29-14-2-5-17-32(29)51(39(48)42)35-20-8-11-23-45-35,27-49-30-15-3-6-18-33(30)52(40(49)43)36-21-9-12-24-46-36)28-50-31-16-4-7-19-34(31)53(41(50)44)37-22-10-13-25-47-37/h2-25H,26-28H2,1H3
InChIKeyITCBRNUCVYRMQW-UHFFFAOYSA-N
XLogP9.29
TPSA58.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.89
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The IUPAC name of 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole (CID 58036630) is 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole.
What is the SMILES notation for 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The canonical SMILES for 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole is CC(CN1B(Br)N(c2ccccn2)c2ccccc21)(CN1B(Br)N(c2ccccn2)c2ccccc21)CN1B(Br)N(c2ccccn2)c2ccccc21.
What is the InChIKey of 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole?
The InChIKey is ITCBRNUCVYRMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33B3Br3N9/c1-38(26-48-29-14-2-5-17-32(29)51(39(48)42)35-20-8-11-23-45-35,27-49-30-15-3-6-18-33(30)52(40(49)43)36-21-9-12-24-46-36)28-50-31-16-4-7-19-34(31)53(41(50)44)37-22-10-13-25-47-37/h2-25H,26-28H2,1H3.
What are the key properties of 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole?
2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole has a molecular weight of 887.89 g/mol, XLogP of 9.29, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)-2-[(2-bromo-3-pyridin-2-yl-1,3,2-benzodiazaborol-1-yl)methyl]-2-methylpropyl]-3-pyridin-2-yl-1,3,2-benzodiazaborole is sourced from PubChem (CID 58036630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).