(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane

C75H84B3Br4N3O2 — CID 159373098

IUPAC(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane
SMILESCC1(C)OB(c2cccnc2)OC1(C)C.Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.Cc1cc(C)c(B(c2c(C)cc(C)c(Br)c2C)c2c(C)cc(C)c(Br)c2C)c(C)c1Br
InChIInChI=1S/C37H38BBrN2.C27H30BBr3.C11H16BNO2/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;1-13-10-16(4)25(29)19(7)22(13)28(23-14(2)11-17(5)26(30)20(23)8)24-15(3)12-18(6)27(31)21(24)9;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h10-20H,1-9H3;10-12H,1-9H3;5-8H,1-4H3
InChIKeyLJZFUNNIYOQKHC-UHFFFAOYSA-N
MW1411.57 g/mol
LogP16.51
Rot. Bonds9

About (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane

(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane (PubChem CID 159373098) has the molecular formula C75H84B3Br4N3O2 and a molecular weight of 1411.57 g/mol. Its IUPAC name is (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane
PubChem CID159373098
Molecular FormulaC75H84B3Br4N3O2
Molecular Weight1411.57 g/mol
Exact Mass1407.36
IUPAC Name(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane
SMILESCC1(C)OB(c2cccnc2)OC1(C)C.Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.Cc1cc(C)c(B(c2c(C)cc(C)c(Br)c2C)c2c(C)cc(C)c(Br)c2C)c(C)c1Br
InChIInChI=1S/C37H38BBrN2.C27H30BBr3.C11H16BNO2/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;1-13-10-16(4)25(29)19(7)22(13)28(23-14(2)11-17(5)26(30)20(23)8)24-15(3)12-18(6)27(31)21(24)9;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h10-20H,1-9H3;10-12H,1-9H3;5-8H,1-4H3
InChIKeyLJZFUNNIYOQKHC-UHFFFAOYSA-N
XLogP16.51
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001411.57
LogP ≤ 516.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-[3-[5-[3-[3,5-Bis[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-3-pyridinyl]phenyl]-5-[3-(5-methyl-3-pyridinyl)phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;3,5-dibromopyridine;3-[3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine
CID 160226544
2-[4-[2-[3,5-Bis[2-(2-bromo-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(3-fluorophenyl)-4-methylpyridine
CID 140838675
2-[4-[2-[3,5-Bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 140838804
2-[4-[2-[3,5-Bis[4-fluoro-2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]-5-fluorophenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674086
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674138
2-[4-[2-[3,5-Bis[2-(2-phenyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 141674160
3-[3-[3-(3-Pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 57967997
(3-Bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
CID 58273373
3-[4-[3,8-Dibromo-6-(4-pyridin-3-ylphenyl)pyren-1-yl]phenyl]pyridine
CID 58924961
3-[3-(1-bromo-2,4,6,8-tetramethyl-7-pyridin-3-yl-10H-benzo[b][1]benzoborinin-5-yl)-2,4,6-trimethylphenyl]pyridine
CID 88881103
(3-Bromo-2,4,6-trimethylphenyl)-[3-(2,3-dihydropyridin-5-yl)-2,4,6-trimethylphenyl]-(2,4,6-trimethyl-3-pyridin-3-ylcyclohexa-2,4-dien-1-yl)borane
CID 91436955
3-[3-[(3-Bromo-2,4,6-trimethylphenyl)-(2,4,6-trimethyl-3-pyridin-3-ylphenyl)methyl]-2,4,6-trimethylphenyl]pyridine
CID 91473461

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;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane?
The IUPAC name of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane (CID 159373098) is (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane?
The canonical SMILES for (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane is CC1(C)OB(c2cccnc2)OC1(C)C.Cc1cc(C)c(B(c2c(C)cc(C)c(-c3cccnc3)c2C)c2c(C)cc(C)c(-c3cccnc3)c2C)c(C)c1Br.Cc1cc(C)c(B(c2c(C)cc(C)c(Br)c2C)c2c(C)cc(C)c(Br)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;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane?
The InChIKey is LJZFUNNIYOQKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38BBrN2.C27H30BBr3.C11H16BNO2/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;1-13-10-16(4)25(29)19(7)22(13)28(23-14(2)11-17(5)26(30)20(23)8)24-15(3)12-18(6)27(31)21(24)9;1-10(2)11(3,4)15-12(14-10)9-6-5-7-13-8-9/h10-20H,1-9H3;10-12H,1-9H3;5-8H,1-4H3.
What are the key properties of (3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane?
(3-bromo-2,4,6-trimethylphenyl)-bis(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane has a molecular weight of 1411.57 g/mol, XLogP of 16.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tris(3-bromo-2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 159373098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).