4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

C56H50BBrN2O2 — CID 158959235

IUPAC4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.[2H]C([2H])([2H])c1cnc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(Br)cc1C([2H])([2H])[2H]
InChIInChI=1S/C25H19N.C24H23BO2.C7H8BrN/c1-16-13-25(26-15-17(16)2)18-11-12-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)24(23)14-18;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-5-3-7(8)9-4-6(5)2/h3-15H,1-2H3;5-15H,1-4H3;3-4H,1-2H3/i1D3,2D3;;1D3,2D3
InChIKeyJMKFNXRUVDSBTB-XNYDMNGGSA-N
MW885.82 g/mol
LogP14.73
Rot. Bonds6

About 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane

4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (PubChem CID 158959235) has the molecular formula C56H50BBrN2O2 and a molecular weight of 885.82 g/mol. Its IUPAC name is 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
PubChem CID158959235
Molecular FormulaC56H50BBrN2O2
Molecular Weight885.82 g/mol
Exact Mass884.39
IUPAC Name4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.[2H]C([2H])([2H])c1cnc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(Br)cc1C([2H])([2H])[2H]
InChIInChI=1S/C25H19N.C24H23BO2.C7H8BrN/c1-16-13-25(26-15-17(16)2)18-11-12-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)24(23)14-18;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-5-3-7(8)9-4-6(5)2/h3-15H,1-2H3;5-15H,1-4H3;3-4H,1-2H3/i1D3,2D3;;1D3,2D3
InChIKeyJMKFNXRUVDSBTB-XNYDMNGGSA-N
XLogP14.73
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.82
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triphenylen-2-yl]-1,3,2-dioxaborolane
CID 58174852
2-(4-bromo-2,5-dimethylphenyl)triphenylene;1,4-dibromo-2,5-dimethylbenzene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 157477804
10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthro[9,10-b]pyrazine
CID 154011907
5-bromoquinoline;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane;5-triphenylen-2-ylquinoline;iodide
CID 158456131
2-[9,10-bis(9,9-dimethylfluoren-2-yl)anthracen-2-yl]triphenylene;2-bromotriphenylene;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 161045920
2-chloro-4-methyl-5-phenylpyridine;hydride;5-(4-methyl-5-phenyl-2-pyridinyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 165099498
2-[6,12-bis(2,6-dimethylphenyl)chrysen-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58501190
4,4,5,5-tetramethyl-2-[4-(8-triphenylen-2-yldibenzofuran-2-yl)phenyl]-1,3,2-dioxaborolane
CID 163974886
4,5,5-trimethyl-4-methyl-2-triphenylen-2-yl-1,3,2-dioxaborolane
CID 140705394
[10-phosphanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenanthren-9-yl]phosphane
CID 89344875
3-(3-bromophenyl)phenanthro[9,10-b]pyrazine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenanthro[9,10-b]pyrazine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161440355
2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
The IUPAC name of 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane (CID 158959235) is 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
The canonical SMILES for 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.[2H]C([2H])([2H])c1cnc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(Br)cc1C([2H])([2H])[2H].
What is the InChIKey of 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
The InChIKey is JMKFNXRUVDSBTB-XNYDMNGGSA-N. The full InChI is InChI=1S/C25H19N.C24H23BO2.C7H8BrN/c1-16-13-25(26-15-17(16)2)18-11-12-23-21-9-4-3-7-19(21)20-8-5-6-10-22(20)24(23)14-18;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-5-3-7(8)9-4-6(5)2/h3-15H,1-2H3;5-15H,1-4H3;3-4H,1-2H3/i1D3,2D3;;1D3,2D3.
What are the key properties of 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane?
4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane has a molecular weight of 885.82 g/mol, XLogP of 14.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(trideuteriomethyl)-2-triphenylen-2-ylpyridine;2-bromo-4,5-bis(trideuteriomethyl)pyridine;4,4,5,5-tetramethyl-2-triphenylen-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158959235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).