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

C70H112B2O10 — CID 101361710

About 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

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 (PubChem CID 101361710) has the molecular formula C70H112B2O10 and a molecular weight of 1135.28 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101361710
• Molecular Formula: C70H112B2O10
• Molecular Weight: 1135.28 g/mol
• Exact Mass: 1134.84
• IUPAC Name: 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
• SMILES: CCCC[C@H](CC)COc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(B3OC(C)(C)C(C)(C)O3)cc2OC[C@@H](C)CC)c(OC[C@@H](CC)CCCC)cc1/C=C/c1cc(OC[C@@H](C)CC)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@@H](C)CC
• InChI: InChI=1S/C70H112B2O10/c1-21-29-31-53(27-7)47-77-61-37-56(34-36-58-40-66(76-46-52(12)26-6)60(42-64(58)74-44-50(10)24-4)72-81-69(17,18)70(19,20)82-72)62(78-48-54(28-8)32-30-22-2)38-55(61)33-35-57-39-65(75-45-51(11)25-5)59(41-63(57)73-43-49(9)23-3)71-79-67(13,14)68(15,16)80-71/h33-42,49-54H,21-32,43-48H2,1-20H3/b35-33+,36-34+/t49-,50-,51-,52-,53-,54-/m0/s1
• InChIKey: LLKJZFUZFJLAKK-CPBFSQFKSA-N
• XLogP: 17.52
• TPSA: 92.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.28
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCC[C@H](CC)COc1cc(/C=C/c2cc(OC[C@@H](C)CC)c(B3OC(C)(C)C(C)(C)O3)cc2OC[C@@H](C)CC)c(OC[C@@H](CC)CCCC)cc1/C=C/c1cc(OC[C@@H](C)CC)c(B2OC(C)(C)C(C)(C)O2)cc1OC[C@@H](C)CC.

What is the InChIKey of 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?

The InChIKey is LLKJZFUZFJLAKK-CPBFSQFKSA-N. The full InChI is InChI=1S/C70H112B2O10/c1-21-29-31-53(27-7)47-77-61-37-56(34-36-58-40-66(76-46-52(12)26-6)60(42-64(58)74-44-50(10)24-4)72-81-69(17,18)70(19,20)82-72)62(78-48-54(28-8)32-30-22-2)38-55(61)33-35-57-39-65(75-45-51(11)25-5)59(41-63(57)73-43-49(9)23-3)71-79-67(13,14)68(15,16)80-71/h33-42,49-54H,21-32,43-48H2,1-20H3/b35-33+,36-34+/t49-,50-,51-,52-,53-,54-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 1135.28 g/mol, XLogP of 17.52, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101361710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).