ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate

C39H44B2O6 — CID 102408389

IUPACethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1-c1ccccc1
InChIInChI=1S/C39H44B2O6/c1-10-43-35(42)34-32(27-18-22-30(23-19-27)41-46-38(6,7)39(8,9)47-41)25-24-31(33(34)28-14-12-11-13-15-28)26-16-20-29(21-17-26)40-44-36(2,3)37(4,5)45-40/h11-25H,10H2,1-9H3
InChIKeyKYCLQFUSFIGROG-UHFFFAOYSA-N
MW630.40 g/mol
LogP7.46
Rot. Bonds7

About ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate

ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (PubChem CID 102408389) has the molecular formula C39H44B2O6 and a molecular weight of 630.40 g/mol. Its IUPAC name is ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
PubChem CID102408389
Molecular FormulaC39H44B2O6
Molecular Weight630.40 g/mol
Exact Mass630.33
IUPAC Nameethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
SMILESCCOC(=O)c1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1-c1ccccc1
InChIInChI=1S/C39H44B2O6/c1-10-43-35(42)34-32(27-18-22-30(23-19-27)41-46-38(6,7)39(8,9)47-41)25-24-31(33(34)28-14-12-11-13-15-28)26-16-20-29(21-17-26)40-44-36(2,3)37(4,5)45-40/h11-25H,10H2,1-9H3
InChIKeyKYCLQFUSFIGROG-UHFFFAOYSA-N
XLogP7.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.40
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate with MolForge

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Related Compounds

Ethyl 4-[(10-oxoanthracen-9-ylidene)methyl]benzoate
CID 11057350
4-[2-(3,4-Dioxo-1-phenyl-3,4-dihydro-naphthalen-2-yl)-ethyl]-benzoic acid ethyl ester
CID 44301247
Methyl 6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
Ethyl 2,4,6-triphenylbenzoate
CID 3541567
9-Anthracenylmethyl 2,4,6-trimethylbenzoate
CID 4402040
Methyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 22171326
Methyl 8-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
Methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 58828895
Methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 90202240
Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxylate
CID 121594813
Methyl1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 154020407
Methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)-2-naphthoate
CID 165881947

Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The IUPAC name of ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate (CID 102408389) is ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate.
What is the SMILES notation for ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The canonical SMILES for ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is CCOC(=O)c1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1-c1ccccc1.
What is the InChIKey of ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
The InChIKey is KYCLQFUSFIGROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44B2O6/c1-10-43-35(42)34-32(27-18-22-30(23-19-27)41-46-38(6,7)39(8,9)47-41)25-24-31(33(34)28-14-12-11-13-15-28)26-16-20-29(21-17-26)40-44-36(2,3)37(4,5)45-40/h11-25H,10H2,1-9H3.
What are the key properties of ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate?
ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate has a molecular weight of 630.40 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-3,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate is sourced from PubChem (CID 102408389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).