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

C46H64B2O6 — CID 102085896

IUPAC2-[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
SMILESCCCCCCOc1cc(/C=C/c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(OCCCCCC)cc1/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C46H64B2O6/c1-11-13-15-17-29-49-41-33-38(28-26-36-22-20-24-40(32-36)48-53-45(7,8)46(9,10)54-48)42(50-30-18-16-14-12-2)34-37(41)27-25-35-21-19-23-39(31-35)47-51-43(3,4)44(5,6)52-47/h19-28,31-34H,11-18,29-30H2,1-10H3/b27-25+,28-26+
InChIKeyUQXHLOOFEVVYLL-NBHCHVEOSA-N
MW734.64 g/mol
LogP10.54
Rot. Bonds18

About 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

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 (PubChem CID 102085896) has the molecular formula C46H64B2O6 and a molecular weight of 734.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102085896
Molecular FormulaC46H64B2O6
Molecular Weight734.64 g/mol
Exact Mass734.49
IUPAC Name2-[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
SMILESCCCCCCOc1cc(/C=C/c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(OCCCCCC)cc1/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C46H64B2O6/c1-11-13-15-17-29-49-41-33-38(28-26-36-22-20-24-40(32-36)48-53-45(7,8)46(9,10)54-48)42(50-30-18-16-14-12-2)34-37(41)27-25-35-21-19-23-39(31-35)47-51-43(3,4)44(5,6)52-47/h19-28,31-34H,11-18,29-30H2,1-10H3/b27-25+,28-26+
InChIKeyUQXHLOOFEVVYLL-NBHCHVEOSA-N
XLogP10.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.64
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[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
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
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
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
1,4-bis[(E)-2-(4-ethenyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxybenzene
CID 101045476
4-[(E)-2-[4-[(E)-2-(4-formylphenyl)ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]benzaldehyde
CID 102237302
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(Z)-2-pyridin-4-ylethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]pyridine
CID 177480609
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-[2-(4-methylphenyl)ethenyl]-N-[4-[2-(4-methylphenyl)ethenyl]phenyl]-N-[4-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]phenyl]aniline
CID 72575169
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-en-2-one
CID 156757981
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1cc(/C=C/c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c(OCCCCCC)cc1/C=C/c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 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?
The InChIKey is UQXHLOOFEVVYLL-NBHCHVEOSA-N. The full InChI is InChI=1S/C46H64B2O6/c1-11-13-15-17-29-49-41-33-38(28-26-36-22-20-24-40(32-36)48-53-45(7,8)46(9,10)54-48)42(50-30-18-16-14-12-2)34-37(41)27-25-35-21-19-23-39(31-35)47-51-43(3,4)44(5,6)52-47/h19-28,31-34H,11-18,29-30H2,1-10H3/b27-25+,28-26+.
What are the key properties of 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?
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 has a molecular weight of 734.64 g/mol, XLogP of 10.54, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102085896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).