bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate

C33H48B2O7 — CID 66909894

IUPACbis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
SMILESCC(C)(C)c1c(OC(=O)Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2C(C)(C)C)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C33H48B2O7/c1-28(2,3)25-21(34-39-30(7,8)31(9,10)40-34)17-15-19-23(25)37-27(36)38-24-20-16-18-22(26(24)29(4,5)6)35-41-32(11,12)33(13,14)42-35/h15-20H,1-14H3
InChIKeyDQYWDDQQDPEKKQ-UHFFFAOYSA-N
MW578.36 g/mol
LogP6.46
Rot. Bonds4

About bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate

bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate (PubChem CID 66909894) has the molecular formula C33H48B2O7 and a molecular weight of 578.36 g/mol. Its IUPAC name is bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate.

Molecular Properties

Compound Namebis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
PubChem CID66909894
Molecular FormulaC33H48B2O7
Molecular Weight578.36 g/mol
Exact Mass578.36
IUPAC Namebis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate
SMILESCC(C)(C)c1c(OC(=O)Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2C(C)(C)C)cccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C33H48B2O7/c1-28(2,3)25-21(34-39-30(7,8)31(9,10)40-34)17-15-19-23(25)37-27(36)38-24-20-16-18-22(26(24)29(4,5)6)35-41-32(11,12)33(13,14)42-35/h15-20H,1-14H3
InChIKeyDQYWDDQQDPEKKQ-UHFFFAOYSA-N
XLogP6.46
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.36
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
N-[2-propan-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]acetamide
CID 153384269
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
4-tert-butyl-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 58728993
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450
2,2,2-trifluoro-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 142478499
tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
CID 131747412
[5-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl] 2,2-dimethylpropanoate
CID 170560636
(3-amino-2-tert-butylphenyl) carbamate
CID 67424398

Frequently Asked Questions

What is the IUPAC name of bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate?
The IUPAC name of bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate (CID 66909894) is bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate.
What is the SMILES notation for bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate?
The canonical SMILES for bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate is CC(C)(C)c1c(OC(=O)Oc2cccc(B3OC(C)(C)C(C)(C)O3)c2C(C)(C)C)cccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate?
The InChIKey is DQYWDDQQDPEKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48B2O7/c1-28(2,3)25-21(34-39-30(7,8)31(9,10)40-34)17-15-19-23(25)37-27(36)38-24-20-16-18-22(26(24)29(4,5)6)35-41-32(11,12)33(13,14)42-35/h15-20H,1-14H3.
What are the key properties of bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate?
bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate has a molecular weight of 578.36 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-tert-butyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] carbonate is sourced from PubChem (CID 66909894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).