2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C28H34B2F2O4 — CID 144874522

IUPAC2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)C2(CC(F)(F)C2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C
InChIInChI=1S/C28H34B2F2O4/c1-23(2)24(3,4)34-29(33-23)17-9-11-19-20-12-10-18(30-35-25(5,6)26(7,8)36-30)14-22(20)27(21(19)13-17)15-28(31,32)16-27/h9-14H,15-16H2,1-8H3
InChIKeyBHOZLSPKURBWAQ-UHFFFAOYSA-N
MW494.20 g/mol
LogP4.98
Rot. Bonds2

About 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144874522) has the molecular formula C28H34B2F2O4 and a molecular weight of 494.20 g/mol. Its IUPAC name is 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144874522
Molecular FormulaC28H34B2F2O4
Molecular Weight494.20 g/mol
Exact Mass494.26
IUPAC Name2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)C2(CC(F)(F)C2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C
InChIInChI=1S/C28H34B2F2O4/c1-23(2)24(3,4)34-29(33-23)17-9-11-19-20-12-10-18(30-35-25(5,6)26(7,8)36-30)14-22(20)27(21(19)13-17)15-28(31,32)16-27/h9-14H,15-16H2,1-8H3
InChIKeyBHOZLSPKURBWAQ-UHFFFAOYSA-N
XLogP4.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.20
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144874522) is 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)C2(CC(F)(F)C2)c2cc(B4OC(C)(C)C(C)(C)O4)ccc2-3)OC1(C)C.
What is the InChIKey of 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BHOZLSPKURBWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34B2F2O4/c1-23(2)24(3,4)34-29(33-23)17-9-11-19-20-12-10-18(30-35-25(5,6)26(7,8)36-30)14-22(20)27(21(19)13-17)15-28(31,32)16-27/h9-14H,15-16H2,1-8H3.
What are the key properties of 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 494.20 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[cyclobutane-3,9'-fluorene]-2'-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144874522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).