4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane

C51H68B4O12 — CID 163528808

IUPAC4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Oc1ccc(B2OC(C)(C)C(C)(CCC3(C)OB(c4ccc(OCOc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)OC3(C)C)O2)cc1
InChIInChI=1S/C51H68B4O12/c1-35(58-42-28-20-37(21-29-42)53-62-46(6,7)47(8,9)63-53)59-43-30-22-39(23-31-43)55-65-49(12,13)51(15,67-55)33-32-50(14)48(10,11)64-54(66-50)38-18-26-41(27-19-38)57-34-56-40-24-16-36(17-25-40)52-60-44(2,3)45(4,5)61-52/h16-31,35H,32-34H2,1-15H3
InChIKeyDRDFOXQRXKFPOI-UHFFFAOYSA-N
MW916.34 g/mol
LogP7.54
Rot. Bonds15

About 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane (PubChem CID 163528808) has the molecular formula C51H68B4O12 and a molecular weight of 916.34 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane
PubChem CID163528808
Molecular FormulaC51H68B4O12
Molecular Weight916.34 g/mol
Exact Mass916.51
IUPAC Name4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane
SMILESCC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Oc1ccc(B2OC(C)(C)C(C)(CCC3(C)OB(c4ccc(OCOc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)OC3(C)C)O2)cc1
InChIInChI=1S/C51H68B4O12/c1-35(58-42-28-20-37(21-29-42)53-62-46(6,7)47(8,9)63-53)59-43-30-22-39(23-31-43)55-65-49(12,13)51(15,67-55)33-32-50(14)48(10,11)64-54(66-50)38-18-26-41(27-19-38)57-34-56-40-24-16-36(17-25-40)52-60-44(2,3)45(4,5)61-52/h16-31,35H,32-34H2,1-15H3
InChIKeyDRDFOXQRXKFPOI-UHFFFAOYSA-N
XLogP7.54
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.34
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
4,4,5,5-tetramethyl-2-[4-(1-phenylethoxy)phenyl]-1,3,2-dioxaborolane
CID 134686817
4,4,5,5-tetramethyl-2-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 123347336
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675
ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
2-[4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249640
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
4,4,5,5-tetramethyl-2-[4-(2-methylidenebutoxy)phenyl]-1,3,2-dioxaborolane
CID 79662510
2-[4-[(4-chlorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134686812

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane (CID 163528808) is 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane is CC(Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)Oc1ccc(B2OC(C)(C)C(C)(CCC3(C)OB(c4ccc(OCOc5ccc(B6OC(C)(C)C(C)(C)O6)cc5)cc4)OC3(C)C)O2)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane?
The InChIKey is DRDFOXQRXKFPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H68B4O12/c1-35(58-42-28-20-37(21-29-42)53-62-46(6,7)47(8,9)63-53)59-43-30-22-39(23-31-43)55-65-49(12,13)51(15,67-55)33-32-50(14)48(10,11)64-54(66-50)38-18-26-41(27-19-38)57-34-56-40-24-16-36(17-25-40)52-60-44(2,3)45(4,5)61-52/h16-31,35H,32-34H2,1-15H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane has a molecular weight of 916.34 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-[[4-[4,4,5-trimethyl-5-[2-[4,5,5-trimethyl-2-[4-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]phenyl]-1,3,2-dioxaborolan-4-yl]ethyl]-1,3,2-dioxaborolan-2-yl]phenoxy]methoxy]phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 163528808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).