2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane

C39H36B2F6O6 — CID 88552421

IUPAC2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane
SMILESFC(F)(F)OCCCCc1ccc2c(c1)C1(c3cc(CCCCOC(F)(F)F)ccc3-2)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21
InChIInChI=1S/C39H36B2F6O6/c42-38(43,44)48-15-3-1-5-25-7-11-29-30-12-8-26(6-2-4-16-49-39(45,46)47)22-34(30)37(33(29)21-25)35-23-27(40-50-17-18-51-40)9-13-31(35)32-14-10-28(24-36(32)37)41-52-19-20-53-41/h7-14,21-24H,1-6,15-20H2
InChIKeyGIHRQTPXYRCNPA-UHFFFAOYSA-N
MW736.32 g/mol
LogP7.23
Rot. Bonds12

About 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane

2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane (PubChem CID 88552421) has the molecular formula C39H36B2F6O6 and a molecular weight of 736.32 g/mol. Its IUPAC name is 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane
PubChem CID88552421
Molecular FormulaC39H36B2F6O6
Molecular Weight736.32 g/mol
Exact Mass736.26
IUPAC Name2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane
SMILESFC(F)(F)OCCCCc1ccc2c(c1)C1(c3cc(CCCCOC(F)(F)F)ccc3-2)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21
InChIInChI=1S/C39H36B2F6O6/c42-38(43,44)48-15-3-1-5-25-7-11-29-30-12-8-26(6-2-4-16-49-39(45,46)47)22-34(30)37(33(29)21-25)35-23-27(40-50-17-18-51-40)9-13-31(35)32-14-10-28(24-36(32)37)41-52-19-20-53-41/h7-14,21-24H,1-6,15-20H2
InChIKeyGIHRQTPXYRCNPA-UHFFFAOYSA-N
XLogP7.23
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.32
LogP ≤ 57.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane (CID 88552421) is 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane is FC(F)(F)OCCCCc1ccc2c(c1)C1(c3cc(CCCCOC(F)(F)F)ccc3-2)c2cc(B3OCCO3)ccc2-c2ccc(B3OCCO3)cc21.
What is the InChIKey of 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?
The InChIKey is GIHRQTPXYRCNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36B2F6O6/c42-38(43,44)48-15-3-1-5-25-7-11-29-30-12-8-26(6-2-4-16-49-39(45,46)47)22-34(30)37(33(29)21-25)35-23-27(40-50-17-18-51-40)9-13-31(35)32-14-10-28(24-36(32)37)41-52-19-20-53-41/h7-14,21-24H,1-6,15-20H2.
What are the key properties of 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane?
2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane has a molecular weight of 736.32 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3,2-dioxaborolan-2-yl)-2',7'-bis[4-(trifluoromethoxy)butyl]-9,9'-spirobi[fluorene]-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 88552421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).