2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane

C25H32B2O4 — CID 163954721

IUPAC2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCCCCC1c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21
InChIInChI=1S/C25H32B2O4/c1-2-3-4-5-6-7-8-21-24-17-19(26-28-13-14-29-26)9-11-22(24)23-12-10-20(18-25(21)23)27-30-15-16-31-27/h9-12,17-18,21H,2-8,13-16H2,1H3
InChIKeySCJGWJVDFVFAEQ-UHFFFAOYSA-N
MW418.15 g/mol
LogP4.03
Rot. Bonds9

About 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane

2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane (PubChem CID 163954721) has the molecular formula C25H32B2O4 and a molecular weight of 418.15 g/mol. Its IUPAC name is 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
PubChem CID163954721
Molecular FormulaC25H32B2O4
Molecular Weight418.15 g/mol
Exact Mass418.25
IUPAC Name2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
SMILESCCCCCCCCC1c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21
InChIInChI=1S/C25H32B2O4/c1-2-3-4-5-6-7-8-21-24-17-19(26-28-13-14-29-26)9-11-22(24)23-12-10-20(18-25(21)23)27-30-15-16-31-27/h9-12,17-18,21H,2-8,13-16H2,1H3
InChIKeySCJGWJVDFVFAEQ-UHFFFAOYSA-N
XLogP4.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 54.03
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-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane (CID 163954721) is 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane is CCCCCCCCC1c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.
What is the InChIKey of 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane?
The InChIKey is SCJGWJVDFVFAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32B2O4/c1-2-3-4-5-6-7-8-21-24-17-19(26-28-13-14-29-26)9-11-22(24)23-12-10-20(18-25(21)23)27-30-15-16-31-27/h9-12,17-18,21H,2-8,13-16H2,1H3.
What are the key properties of 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane?
2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 418.15 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 163954721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).