4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C25H42B3NO6 — CID 139183272

IUPAC4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)Cc3cccc[n+]3[B-]23OC(C)(C)C(C)(C)O3)OC1(C)C
InChIInChI=1S/C25H42B3NO6/c1-19(2)20(3,4)31-26(30-19)25(27-32-21(5,6)22(7,8)33-27)17-18-15-13-14-16-29(18)28(25)34-23(9,10)24(11,12)35-28/h13-16H,17H2,1-12H3
InChIKeyIYSRSGXCJRVDAO-UHFFFAOYSA-N
MW485.05 g/mol
LogP3.92
Rot. Bonds2

About 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139183272) has the molecular formula C25H42B3NO6 and a molecular weight of 485.05 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Name4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139183272
Molecular FormulaC25H42B3NO6
Molecular Weight485.05 g/mol
Exact Mass485.33
IUPAC Name4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESCC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)Cc3cccc[n+]3[B-]23OC(C)(C)C(C)(C)O3)OC1(C)C
InChIInChI=1S/C25H42B3NO6/c1-19(2)20(3,4)31-26(30-19)25(27-32-21(5,6)22(7,8)33-27)17-18-15-13-14-16-29(18)28(25)34-23(9,10)24(11,12)35-28/h13-16H,17H2,1-12H3
InChIKeyIYSRSGXCJRVDAO-UHFFFAOYSA-N
XLogP3.92
TPSA59.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.05
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene] with MolForge

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Related Compounds

2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414272
2-Methylpyridine-4-boronic acid pinacol ester
CID 16414274
2-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)pyridine
CID 72208460
2-Methylpyridine-3-boronic acid, pinacol ester
CID 16414271
(2-Ethylpyridin-4-yl)boronic acid pinacol ester
CID 45786043
2-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786490
2-(Difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535308
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(2,2,2-trifluoroethyl)pyridine
CID 71183509
2-Isopropylpyridine-3-boronic acid pinacol ester
CID 72219182
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine
CID 99973131
2-(Difluoromethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 129322141
2-(2-Fluoropropan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 167725246

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139183272) is 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene].
What is the SMILES notation for 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is CC1(C)OB(C2(B3OC(C)(C)C(C)(C)O3)Cc3cccc[n+]3[B-]23OC(C)(C)C(C)(C)O3)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is IYSRSGXCJRVDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42B3NO6/c1-19(2)20(3,4)31-26(30-19)25(27-32-21(5,6)22(7,8)33-27)17-18-15-13-14-16-29(18)28(25)34-23(9,10)24(11,12)35-28/h13-16H,17H2,1-12H3.
What are the key properties of 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 485.05 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-8',8'-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dioxa-2-boranuidacyclopentane-2,9'-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139183272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).