2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C58H98B2O8 — CID 177394805

IUPAC2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OCCCCCCCC)cc1/C=C/c1cc(OCCCCCCCC)c(B2OC(C)(C)C(C)(C)O2)cc1OCCCCCCCC
InChIInChI=1S/C58H98B2O8/c1-13-17-21-25-29-33-39-61-51-45-49(59-65-55(5,6)56(7,8)66-59)53(63-41-35-31-27-23-19-15-3)43-47(51)37-38-48-44-54(64-42-36-32-28-24-20-16-4)50(60-67-57(9,10)58(11,12)68-60)46-52(48)62-40-34-30-26-22-18-14-2/h37-38,43-46H,13-36,39-42H2,1-12H3/b38-37+
InChIKeyJCUWEJUETVOSSP-HEFFKOSUSA-N
MW945.04 g/mol
LogP15.41
Rot. Bonds36

About 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 177394805) has the molecular formula C58H98B2O8 and a molecular weight of 945.04 g/mol. Its IUPAC name is 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID177394805
Molecular FormulaC58H98B2O8
Molecular Weight945.04 g/mol
Exact Mass944.74
IUPAC Name2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OCCCCCCCC)cc1/C=C/c1cc(OCCCCCCCC)c(B2OC(C)(C)C(C)(C)O2)cc1OCCCCCCCC
InChIInChI=1S/C58H98B2O8/c1-13-17-21-25-29-33-39-61-51-45-49(59-65-55(5,6)56(7,8)66-59)53(63-41-35-31-27-23-19-15-3)43-47(51)37-38-48-44-54(64-42-36-32-28-24-20-16-4)50(60-67-57(9,10)58(11,12)68-60)46-52(48)62-40-34-30-26-22-18-14-2/h37-38,43-46H,13-36,39-42H2,1-12H3/b38-37+
InChIKeyJCUWEJUETVOSSP-HEFFKOSUSA-N
XLogP15.41
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.04
LogP ≤ 515.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329
2-[3-[(E)-2-[2,5-dihexoxy-4-[(E)-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]ethenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102085896
2-[4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-bis[(2S)-2-ethylhexoxy]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101361710
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
1-[2-[4-[2-[4-[2-[2,5-dihexadecoxy-4-[2-(2,3,4,5,6-pentafluorophenyl)ethenyl]phenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,3,4,5,6-pentafluorobenzene
CID 177389517
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
2-[4-[(E)-2-[4-[(E)-2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]-5,5-dimethyl-1,3-dioxane
CID 101201553
2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102216227
1-dodecoxy-2-[(E)-2-[5-dodecoxy-4-[(Z)-2-(5-dodecoxy-4-ethenyl-2-methoxyphenyl)ethenyl]-2-methoxyphenyl]ethenyl]-5-ethenyl-4-methoxybenzene
CID 177462913
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 177394805) is 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCOc1cc(B2OC(C)(C)C(C)(C)O2)c(OCCCCCCCC)cc1/C=C/c1cc(OCCCCCCCC)c(B2OC(C)(C)C(C)(C)O2)cc1OCCCCCCCC.
What is the InChIKey of 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JCUWEJUETVOSSP-HEFFKOSUSA-N. The full InChI is InChI=1S/C58H98B2O8/c1-13-17-21-25-29-33-39-61-51-45-49(59-65-55(5,6)56(7,8)66-59)53(63-41-35-31-27-23-19-15-3)43-47(51)37-38-48-44-54(64-42-36-32-28-24-20-16-4)50(60-67-57(9,10)58(11,12)68-60)46-52(48)62-40-34-30-26-22-18-14-2/h37-38,43-46H,13-36,39-42H2,1-12H3/b38-37+.
What are the key properties of 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 945.04 g/mol, XLogP of 15.41, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[2,5-dioctoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]-2,5-dioctoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 177394805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).