2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol

C39H52B2O5 — CID 123970914

IUPAC2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol
SMILESCCC(CC(=Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(O)c1ccccc1
InChIInChI=1S/C39H52B2O5/c1-12-28(35(42)29-16-14-13-15-17-29)23-31(34-21-20-32(22-27(34)3)40-43-36(4,5)37(6,7)44-40)24-30-25-33(19-18-26(30)2)41-45-38(8,9)39(10,11)46-41/h13-22,24-25,28,35,42H,12,23H2,1-11H3
InChIKeyGTECOGVLNSHPRZ-UHFFFAOYSA-N
MW622.46 g/mol
LogP7.59
Rot. Bonds9

About 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol

2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol (PubChem CID 123970914) has the molecular formula C39H52B2O5 and a molecular weight of 622.46 g/mol. Its IUPAC name is 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol
PubChem CID123970914
Molecular FormulaC39H52B2O5
Molecular Weight622.46 g/mol
Exact Mass622.40
IUPAC Name2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol
SMILESCCC(CC(=Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(O)c1ccccc1
InChIInChI=1S/C39H52B2O5/c1-12-28(35(42)29-16-14-13-15-17-29)23-31(34-21-20-32(22-27(34)3)40-43-36(4,5)37(6,7)44-40)24-30-25-33(19-18-26(30)2)41-45-38(8,9)39(10,11)46-41/h13-22,24-25,28,35,42H,12,23H2,1-11H3
InChIKeyGTECOGVLNSHPRZ-UHFFFAOYSA-N
XLogP7.59
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.46
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol with MolForge

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Related Compounds

N-ethyl-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 66691208
butane;(1Z)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]buta-1,3-dien-1-amine
CID 145349047
(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 99773699
dimethyl (2S)-2-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]butanedioate
CID 153440439
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
(1S)-2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-ol
CID 99773336
2-[3,4-bis(ethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 153341613
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
phenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174108740
ethyl 3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 131439092
ethyl (E)-3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 135741445
4,4,5,5-tetramethyl-2-[4-[(3R)-3-phenylpent-1-ynyl]phenyl]-1,3,2-dioxaborolane
CID 138911295

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol?
The IUPAC name of 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol (CID 123970914) is 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol.
What is the SMILES notation for 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol?
The canonical SMILES for 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol is CCC(CC(=Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1C)C(O)c1ccccc1.
What is the InChIKey of 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol?
The InChIKey is GTECOGVLNSHPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52B2O5/c1-12-28(35(42)29-16-14-13-15-17-29)23-31(34-21-20-32(22-27(34)3)40-43-36(4,5)37(6,7)44-40)24-30-25-33(19-18-26(30)2)41-45-38(8,9)39(10,11)46-41/h13-22,24-25,28,35,42H,12,23H2,1-11H3.
What are the key properties of 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol?
2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol has a molecular weight of 622.46 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-5-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-phenylpent-4-en-1-ol is sourced from PubChem (CID 123970914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).