(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

C37H38BBrN2 — CID 58273373

IUPAC(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br
InChIInChI=1S/C37H38BBrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10-20H,1-9H3
InChIKeyWJUNDMIFQSYLHK-UHFFFAOYSA-N
MW601.44 g/mol
LogP7.87
Rot. Bonds5

About (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 58273373) has the molecular formula C37H38BBrN2 and a molecular weight of 601.44 g/mol. Its IUPAC name is (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

Molecular Properties

Compound Name(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
PubChem CID58273373
Molecular FormulaC37H38BBrN2
Molecular Weight601.44 g/mol
Exact Mass600.23
IUPAC Name(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br
InChIInChI=1S/C37H38BBrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10-20H,1-9H3
InChIKeyWJUNDMIFQSYLHK-UHFFFAOYSA-N
XLogP7.87
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.44
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 58273373) is (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.
What is the SMILES notation for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The canonical SMILES for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.
What is the InChIKey of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The InChIKey is WJUNDMIFQSYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BBrN2/c1-21-16-23(3)34(27(7)32(21)30-12-10-14-40-19-30)38(36-25(5)18-26(6)37(39)29(36)9)35-24(4)17-22(2)33(28(35)8)31-13-11-15-41-20-31/h10-20H,1-9H3.
What are the key properties of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane has a molecular weight of 601.44 g/mol, XLogP of 7.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is sourced from PubChem (CID 58273373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).