2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane

C90H66BBrN2O4 — CID 158212887

IUPAC2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)n1.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C42H27NO.C31H27BO3.C17H12BrN/c1-3-13-28(14-4-1)31-26-38(29-15-5-2-6-16-29)43-39(27-31)30-23-24-41-37(25-30)42(36-21-11-12-22-40(36)44-41)34-19-9-7-17-32(34)33-18-8-10-20-35(33)42;1-29(2)30(3,4)35-32(34-29)20-17-18-28-26(19-20)31(25-15-9-10-16-27(25)33-28)23-13-7-5-11-21(23)22-12-6-8-14-24(22)31;18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14/h1-27H;5-19H,1-4H3;1-12H
InChIKeyGCHDETZMBIVUEG-UHFFFAOYSA-N
MW1330.24 g/mol
LogP22.18
Rot. Bonds6

About 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane

2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane (PubChem CID 158212887) has the molecular formula C90H66BBrN2O4 and a molecular weight of 1330.24 g/mol. Its IUPAC name is 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
PubChem CID158212887
Molecular FormulaC90H66BBrN2O4
Molecular Weight1330.24 g/mol
Exact Mass1328.43
IUPAC Name2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane
SMILESBrc1cc(-c2ccccc2)cc(-c2ccccc2)n1.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C42H27NO.C31H27BO3.C17H12BrN/c1-3-13-28(14-4-1)31-26-38(29-15-5-2-6-16-29)43-39(27-31)30-23-24-41-37(25-30)42(36-21-11-12-22-40(36)44-41)34-19-9-7-17-32(34)33-18-8-10-20-35(33)42;1-29(2)30(3,4)35-32(34-29)20-17-18-28-26(19-20)31(25-15-9-10-16-27(25)33-28)23-13-7-5-11-21(23)22-12-6-8-14-24(22)31;18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14/h1-27H;5-19H,1-4H3;1-12H
InChIKeyGCHDETZMBIVUEG-UHFFFAOYSA-N
XLogP22.18
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.24
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane (CID 158212887) is 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane is Brc1cc(-c2ccccc2)cc(-c2ccccc2)n1.CC1(C)OB(c2ccc3c(c2)C2(c4ccccc4O3)c3ccccc3-c3ccccc32)OC1(C)C.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
The InChIKey is GCHDETZMBIVUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27NO.C31H27BO3.C17H12BrN/c1-3-13-28(14-4-1)31-26-38(29-15-5-2-6-16-29)43-39(27-31)30-23-24-41-37(25-30)42(36-21-11-12-22-40(36)44-41)34-19-9-7-17-32(34)33-18-8-10-20-35(33)42;1-29(2)30(3,4)35-32(34-29)20-17-18-28-26(19-20)31(25-15-9-10-16-27(25)33-28)23-13-7-5-11-21(23)22-12-6-8-14-24(22)31;18-17-12-15(13-7-3-1-4-8-13)11-16(19-17)14-9-5-2-6-10-14/h1-27H;5-19H,1-4H3;1-12H.
What are the key properties of 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane?
2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane has a molecular weight of 1330.24 g/mol, XLogP of 22.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-diphenylpyridine;2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2'-ylpyridine;4,4,5,5-tetramethyl-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158212887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).