2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane

C56H68B2O6 — CID 58711224

IUPAC2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
SMILESCCC(C)COc1ccc(C2(c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3ccccc3-4)c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc32)cc1OCC(C)CC
InChIInChI=1S/C56H68B2O6/c1-9-37(5)33-55(34-38(6)10-2)49-16-14-13-15-45(49)46-21-17-41(29-50(46)55)56(42-18-24-53(59-35-39(7)11-3)54(30-42)60-36-40(8)12-4)51-31-43(57-61-25-26-62-57)19-22-47(51)48-23-20-44(32-52(48)56)58-63-27-28-64-58/h13-24,29-32,37-40H,9-12,25-28,33-36H2,1-8H3
InChIKeyYKWQGSCOSJPYRT-UHFFFAOYSA-N
MW858.78 g/mol
LogP11.52
Rot. Bonds18

About 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane

2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane (PubChem CID 58711224) has the molecular formula C56H68B2O6 and a molecular weight of 858.78 g/mol. Its IUPAC name is 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
PubChem CID58711224
Molecular FormulaC56H68B2O6
Molecular Weight858.78 g/mol
Exact Mass858.52
IUPAC Name2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane
SMILESCCC(C)COc1ccc(C2(c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3ccccc3-4)c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc32)cc1OCC(C)CC
InChIInChI=1S/C56H68B2O6/c1-9-37(5)33-55(34-38(6)10-2)49-16-14-13-15-45(49)46-21-17-41(29-50(46)55)56(42-18-24-53(59-35-39(7)11-3)54(30-42)60-36-40(8)12-4)51-31-43(57-61-25-26-62-57)19-22-47(51)48-23-20-44(32-52(48)56)58-63-27-28-64-58/h13-24,29-32,37-40H,9-12,25-28,33-36H2,1-8H3
InChIKeyYKWQGSCOSJPYRT-UHFFFAOYSA-N
XLogP11.52
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.78
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane (CID 58711224) is 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane is CCC(C)COc1ccc(C2(c3ccc4c(c3)C(CC(C)CC)(CC(C)CC)c3ccccc3-4)c3cc(B4OCCO4)ccc3-c3ccc(B4OCCO4)cc32)cc1OCC(C)CC.
What is the InChIKey of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is YKWQGSCOSJPYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H68B2O6/c1-9-37(5)33-55(34-38(6)10-2)49-16-14-13-15-45(49)46-21-17-41(29-50(46)55)56(42-18-24-53(59-35-39(7)11-3)54(30-42)60-36-40(8)12-4)51-31-43(57-61-25-26-62-57)19-22-47(51)48-23-20-44(32-52(48)56)58-63-27-28-64-58/h13-24,29-32,37-40H,9-12,25-28,33-36H2,1-8H3.
What are the key properties of 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane?
2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 858.78 g/mol, XLogP of 11.52, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[3,4-bis(2-methylbutoxy)phenyl]-9-[9,9-bis(2-methylbutyl)fluoren-2-yl]-7-(1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58711224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).