12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane

C18H25BO2 — CID 123941959

IUPAC12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane
SMILESCc1ccc(B2OC3(CCCC3)C3(CCCC3)O2)cc1C
InChIInChI=1S/C18H25BO2/c1-14-7-8-16(13-15(14)2)19-20-17(9-3-4-10-17)18(21-19)11-5-6-12-18/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyJQCBYUBMFJXXIX-UHFFFAOYSA-N
MW284.21 g/mol
LogP3.67
Rot. Bonds1

About 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane

12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane (PubChem CID 123941959) has the molecular formula C18H25BO2 and a molecular weight of 284.21 g/mol. Its IUPAC name is 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane.

Molecular Properties

Compound Name12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane
PubChem CID123941959
Molecular FormulaC18H25BO2
Molecular Weight284.21 g/mol
Exact Mass284.19
IUPAC Name12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane
SMILESCc1ccc(B2OC3(CCCC3)C3(CCCC3)O2)cc1C
InChIInChI=1S/C18H25BO2/c1-14-7-8-16(13-15(14)2)19-20-17(9-3-4-10-17)18(21-19)11-5-6-12-18/h7-8,13H,3-6,9-12H2,1-2H3
InChIKeyJQCBYUBMFJXXIX-UHFFFAOYSA-N
XLogP3.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.21
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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)spiro[cyclopentane-1,9'-fluorene]-2'-yl]-1,3,2-dioxaborolane
CID 58793126
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 70958583
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
4,4,5,5-tetramethyl-2-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]-1,3,2-dioxaborolane
CID 143974661
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phosphonic acid
CID 154499375
1-(3,4-dimethylphenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]urea
CID 139592799
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-(3-azido-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151781441
N,2-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 151988900
N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]formamide
CID 168654447
2-methyl-N-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 164946099

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane?
The IUPAC name of 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane (CID 123941959) is 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane.
What is the SMILES notation for 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane?
The canonical SMILES for 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane is Cc1ccc(B2OC3(CCCC3)C3(CCCC3)O2)cc1C.
What is the InChIKey of 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane?
The InChIKey is JQCBYUBMFJXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO2/c1-14-7-8-16(13-15(14)2)19-20-17(9-3-4-10-17)18(21-19)11-5-6-12-18/h7-8,13H,3-6,9-12H2,1-2H3.
What are the key properties of 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane?
12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane has a molecular weight of 284.21 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dimethylphenyl)-11,13-dioxa-12-boradispiro[4.0.46.35]tridecane is sourced from PubChem (CID 123941959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).