bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene

C126H144B8Br4F3NO16 — CID 157373731

IUPACbis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene
SMILESBrc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3)c2)OC1(C)C.FC(F)(F)c1ccnc(Br)c1
InChIInChI=1S/2C42H51B3O6.C24H15Br3.C12H24B2O4.C6H3BrF3N/c2*1-37(2)38(3,4)47-43(46-37)34-19-13-16-28(25-34)31-22-32(29-17-14-20-35(26-29)44-48-39(5,6)40(7,8)49-44)24-33(23-31)30-18-15-21-36(27-30)45-50-41(9,10)42(11,12)51-45;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-3-4(1-2-11-5)6(8,9)10/h2*13-27H,1-12H3;1-15H;1-8H3;1-3H
InChIKeyBKBMEXLTEFMPEQ-UHFFFAOYSA-N
MW2391.63 g/mol
LogP29.26
Rot. Bonds16

About bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene

bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene (PubChem CID 157373731) has the molecular formula C126H144B8Br4F3NO16 and a molecular weight of 2391.63 g/mol. Its IUPAC name is bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene.

Molecular Properties

Compound Namebis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene
PubChem CID157373731
Molecular FormulaC126H144B8Br4F3NO16
Molecular Weight2391.63 g/mol
Exact Mass2387.79
IUPAC Namebis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene
SMILESBrc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3)c2)OC1(C)C.FC(F)(F)c1ccnc(Br)c1
InChIInChI=1S/2C42H51B3O6.C24H15Br3.C12H24B2O4.C6H3BrF3N/c2*1-37(2)38(3,4)47-43(46-37)34-19-13-16-28(25-34)31-22-32(29-17-14-20-35(26-29)44-48-39(5,6)40(7,8)49-44)24-33(23-31)30-18-15-21-36(27-30)45-50-41(9,10)42(11,12)51-45;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-3-4(1-2-11-5)6(8,9)10/h2*13-27H,1-12H3;1-15H;1-8H3;1-3H
InChIKeyBKBMEXLTEFMPEQ-UHFFFAOYSA-N
XLogP29.26
TPSA160.57 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002391.63
LogP ≤ 529.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene with MolForge

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Related Compounds

3-[3-[3-(3-Bromophenyl)-5-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-(trifluoromethyl)pyridine;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;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158125406
3-[3-[3-(3-Bromophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157391514
1-Bromo-3-iodobenzene;3-(3-bromophenyl)pyridine;pyridin-3-ylboronic acid;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157717793
3-(3-Bromo-5-phenanthren-9-ylphenyl)pyridine;deuterio(fluoro)methane;3-[3-phenanthren-9-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158993613
2-(3-Bromo-5-phenylphenyl)pyridine;2-(3,5-dibromophenyl)pyridine;phenylboronic acid;2-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159706523
3-(3-Bromo-5-tert-butylphenyl)pyridine;3-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160177652
3-(3-Bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161170178
3-(3-Bromophenyl)pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrofluoride
CID 161205467
3-[3-[3,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;3-[3-(3,5-dibromophenyl)phenyl]pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161574047
3-[3-[3,5-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine;3-[3-(3,5-dibromophenyl)phenyl]pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161721993

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene?
The IUPAC name of bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene (CID 157373731) is bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene.
What is the SMILES notation for bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene?
The canonical SMILES for bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene is Brc1cccc(-c2cc(-c3cccc(Br)c3)cc(-c3cccc(Br)c3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3)c2)OC1(C)C.CC1(C)OB(c2cccc(-c3cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)cc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4)c3)c2)OC1(C)C.FC(F)(F)c1ccnc(Br)c1.
What is the InChIKey of bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene?
The InChIKey is BKBMEXLTEFMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C42H51B3O6.C24H15Br3.C12H24B2O4.C6H3BrF3N/c2*1-37(2)38(3,4)47-43(46-37)34-19-13-16-28(25-34)31-22-32(29-17-14-20-35(26-29)44-48-39(5,6)40(7,8)49-44)24-33(23-31)30-18-15-21-36(27-30)45-50-41(9,10)42(11,12)51-45;25-22-7-1-4-16(13-22)19-10-20(17-5-2-8-23(26)14-17)12-21(11-19)18-6-3-9-24(27)15-18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;7-5-3-4(1-2-11-5)6(8,9)10/h2*13-27H,1-12H3;1-15H;1-8H3;1-3H.
What are the key properties of bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene?
bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene has a molecular weight of 2391.63 g/mol, XLogP of 29.26, 16 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-[3,5-bis[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane);2-bromo-4-(trifluoromethyl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;1,3,5-tris(3-bromophenyl)benzene is sourced from PubChem (CID 157373731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).