lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

C113H115B2Br2ILiN3O6 — CID 158909244

IUPAClithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESBrc1ccc(I)cc1.Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C.[CH2-]CCC.[Li+].c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H34BNO2.C30H22BrN.C24H19N.C9H19BO3.C6H4BrI.C4H8O.C4H9.Li/c1-35(2)36(3,4)40-37(39-35)31-19-25-34(26-20-31)38(32-21-15-29(16-22-32)27-11-7-5-8-12-27)33-23-17-30(18-24-33)28-13-9-6-10-14-28;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;1-3-4-2;/h5-26H,1-4H3;1-22H;1-18,25H;7H,1-6H3;1-4H;1-4H2;1,3-4H2,2H3;/q;;;;;;-1;+1
InChIKeyVMGLHXNQZOXFPZ-UHFFFAOYSA-N
MW1926.45 g/mol
LogP29.28
Rot. Bonds18

About lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane

lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (PubChem CID 158909244) has the molecular formula C113H115B2Br2ILiN3O6 and a molecular weight of 1926.45 g/mol. Its IUPAC name is lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.

Molecular Properties

Compound Namelithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
PubChem CID158909244
Molecular FormulaC113H115B2Br2ILiN3O6
Molecular Weight1926.45 g/mol
Exact Mass1923.65
IUPAC Namelithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
SMILESBrc1ccc(I)cc1.Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C.[CH2-]CCC.[Li+].c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H34BNO2.C30H22BrN.C24H19N.C9H19BO3.C6H4BrI.C4H8O.C4H9.Li/c1-35(2)36(3,4)40-37(39-35)31-19-25-34(26-20-31)38(32-21-15-29(16-22-32)27-11-7-5-8-12-27)33-23-17-30(18-24-33)28-13-9-6-10-14-28;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;1-3-4-2;/h5-26H,1-4H3;1-22H;1-18,25H;7H,1-6H3;1-4H;1-4H2;1,3-4H2,2H3;/q;;;;;;-1;+1
InChIKeyVMGLHXNQZOXFPZ-UHFFFAOYSA-N
XLogP29.28
TPSA73.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001926.45
LogP ≤ 529.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-bromo-3,5-diphenylbenzene;2-(3,5-diphenylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 161230817
potassium;5-bromohexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaene;2-(5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 159388647
N,N-bis(4-phenylphenyl)-4-(4,4,5-trimethyl-5-propan-2-yl-1,3,2-dioxaborolan-2-yl)aniline
CID 174115756
N-(4-methylphenyl)-N-(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140957040
lithium;4-(3-bromophenyl)dibenzofuran;butane;2-(3-dibenzofuran-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 158139159
CID 158956097
CID 158956097
1-bromo-4-phenylbenzene;methane;4,4,5,5-tetramethyl-2-(4-phenylphenyl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;iodide
CID 158116304
N,N-bis[4-(4-tert-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N-(4-bromophenyl)-4-(4-tert-butylphenyl)-N-[4-(4-tert-butylphenyl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160905957
N-(4-bromophenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-[4-(6-phenyl-9H-fluoren-3-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine;4,4,5,5-tetramethyl-2-(6-phenyl-9H-fluoren-3-yl)-1,3,2-dioxaborolane
CID 158969860
N-(4-phenylphenyl)-N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]naphthalen-2-amine
CID 90305757
N,N-bis(4-phenylphenyl)-3-[3-phenyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,N-bis(4-phenylphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1,3-dibromo-5-phenylbenzene
CID 159713741
4-bromo-N,N-diphenylaniline;4-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-N,N-diphenylaniline;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160683905

Frequently Asked Questions

What is the IUPAC name of lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The IUPAC name of lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane (CID 158909244) is lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane.
What is the SMILES notation for lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The canonical SMILES for lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is Brc1ccc(I)cc1.Brc1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.C1CCOC1.CC(C)OB1OC(C)(C)C(C)(C)O1.CC1(C)OB(c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)OC1(C)C.[CH2-]CCC.[Li+].c1ccc(-c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
The InChIKey is VMGLHXNQZOXFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BNO2.C30H22BrN.C24H19N.C9H19BO3.C6H4BrI.C4H8O.C4H9.Li/c1-35(2)36(3,4)40-37(39-35)31-19-25-34(26-20-31)38(32-21-15-29(16-22-32)27-11-7-5-8-12-27)33-23-17-30(18-24-33)28-13-9-6-10-14-28;31-27-15-21-30(22-16-27)32(28-17-11-25(12-18-28)23-7-3-1-4-8-23)29-19-13-26(14-20-29)24-9-5-2-6-10-24;1-3-7-19(8-4-1)21-11-15-23(16-12-21)25-24-17-13-22(14-18-24)20-9-5-2-6-10-20;1-7(2)11-10-12-8(3,4)9(5,6)13-10;7-5-1-3-6(8)4-2-5;1-2-4-5-3-1;1-3-4-2;/h5-26H,1-4H3;1-22H;1-18,25H;7H,1-6H3;1-4H;1-4H2;1,3-4H2,2H3;/q;;;;;;-1;+1.
What are the key properties of lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane?
lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane has a molecular weight of 1926.45 g/mol, XLogP of 29.28, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;N,N-bis(4-phenylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;1-bromo-4-iodobenzene;N-(4-bromophenyl)-4-phenyl-N-(4-phenylphenyl)aniline;butane;oxolane;4-phenyl-N-(4-phenylphenyl)aniline;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane is sourced from PubChem (CID 158909244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).