2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane

C79H77B3BrFO6 — CID 157181914

IUPAC2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)OC1(C)C.[2H]CF
InChIInChI=1S/C36H31BO2.C30H19Br.C12H24B2O4.CH3F/c1-35(2)36(3,4)39-37(38-35)28-14-10-13-26(22-28)24-11-9-12-25(21-24)27-19-20-33-31-17-6-5-15-29(31)30-16-7-8-18-32(30)34(33)23-27;31-24-10-6-9-22(18-24)20-7-5-8-21(17-20)23-15-16-29-27-13-2-1-11-25(27)26-12-3-4-14-28(26)30(29)19-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-23H,1-4H3;1-19H;1-8H3;1H3/i;;;1D
InChIKeyAOQWJCISRSFKLJ-PBJKEDEQSA-N
MW1254.82 g/mol
LogP20.86
Rot. Bonds6

About 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane

2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 157181914) has the molecular formula C79H77B3BrFO6 and a molecular weight of 1254.82 g/mol. Its IUPAC name is 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
PubChem CID157181914
Molecular FormulaC79H77B3BrFO6
Molecular Weight1254.82 g/mol
Exact Mass1253.52
IUPAC Name2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
SMILESBrc1cccc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)OC1(C)C.[2H]CF
InChIInChI=1S/C36H31BO2.C30H19Br.C12H24B2O4.CH3F/c1-35(2)36(3,4)39-37(38-35)28-14-10-13-26(22-28)24-11-9-12-25(21-24)27-19-20-33-31-17-6-5-15-29(31)30-16-7-8-18-32(30)34(33)23-27;31-24-10-6-9-22(18-24)20-7-5-8-21(17-20)23-15-16-29-27-13-2-1-11-25(27)26-12-3-4-14-28(26)30(29)19-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-23H,1-4H3;1-19H;1-8H3;1H3/i;;;1D
InChIKeyAOQWJCISRSFKLJ-PBJKEDEQSA-N
XLogP20.86
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001254.82
LogP ≤ 520.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane (CID 157181914) is 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane is Brc1cccc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)OC1(C)C.[2H]CF.
What is the InChIKey of 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is AOQWJCISRSFKLJ-PBJKEDEQSA-N. The full InChI is InChI=1S/C36H31BO2.C30H19Br.C12H24B2O4.CH3F/c1-35(2)36(3,4)39-37(38-35)28-14-10-13-26(22-28)24-11-9-12-25(21-24)27-19-20-33-31-17-6-5-15-29(31)30-16-7-8-18-32(30)34(33)23-27;31-24-10-6-9-22(18-24)20-7-5-8-21(17-20)23-15-16-29-27-13-2-1-11-25(27)26-12-3-4-14-28(26)30(29)19-23;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2/h5-23H,1-4H3;1-19H;1-8H3;1H3/i;;;1D.
What are the key properties of 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane?
2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 1254.82 g/mol, XLogP of 20.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromophenyl)phenyl]triphenylene;deuterio(fluoro)methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157181914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).