2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C45H72B2O4 — CID 51341875

IUPAC2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C45H72B2O4/c1-11-13-15-17-19-21-23-25-31-45(32-26-24-22-20-18-16-14-12-2)39-33-35(46-48-41(3,4)42(5,6)49-46)27-29-37(39)38-30-28-36(34-40(38)45)47-50-43(7,8)44(9,10)51-47/h27-30,33-34H,11-26,31-32H2,1-10H3
InChIKeyAGCVTNPCAYFDNL-UHFFFAOYSA-N
MW698.69 g/mol
LogP11.61
Rot. Bonds20

About 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 51341875) has the molecular formula C45H72B2O4 and a molecular weight of 698.69 g/mol. Its IUPAC name is 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID51341875
Molecular FormulaC45H72B2O4
Molecular Weight698.69 g/mol
Exact Mass698.56
IUPAC Name2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCCCCCCCCCC1(CCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C45H72B2O4/c1-11-13-15-17-19-21-23-25-31-45(32-26-24-22-20-18-16-14-12-2)39-33-35(46-48-41(3,4)42(5,6)49-46)27-29-37(39)38-30-28-36(34-40(38)45)47-50-43(7,8)44(9,10)51-47/h27-30,33-34H,11-26,31-32H2,1-10H3
InChIKeyAGCVTNPCAYFDNL-UHFFFAOYSA-N
XLogP11.61
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 511.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 51341875) is 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCCCC1(CCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2-c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AGCVTNPCAYFDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H72B2O4/c1-11-13-15-17-19-21-23-25-31-45(32-26-24-22-20-18-16-14-12-2)39-33-35(46-48-41(3,4)42(5,6)49-46)27-29-37(39)38-30-28-36(34-40(38)45)47-50-43(7,8)44(9,10)51-47/h27-30,33-34H,11-26,31-32H2,1-10H3.
What are the key properties of 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 698.69 g/mol, XLogP of 11.61, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-didecyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 51341875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).