4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane

C28H35BO2 — CID 164819559

IUPAC4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane
SMILESCC1CC2CCC3(c4ccccc4-c4c(B5OC(C)(C)C(C)(C)O5)cccc43)C(C1)C2
InChIInChI=1S/C28H35BO2/c1-18-15-19-13-14-28(20(16-18)17-19)22-10-7-6-9-21(22)25-23(28)11-8-12-24(25)29-30-26(2,3)27(4,5)31-29/h6-12,18-20H,13-17H2,1-5H3
InChIKeyNSJOHRWGTRSDIC-UHFFFAOYSA-N
MW414.40 g/mol
LogP6.10
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane (PubChem CID 164819559) has the molecular formula C28H35BO2 and a molecular weight of 414.40 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane
PubChem CID164819559
Molecular FormulaC28H35BO2
Molecular Weight414.40 g/mol
Exact Mass414.27
IUPAC Name4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane
SMILESCC1CC2CCC3(c4ccccc4-c4c(B5OC(C)(C)C(C)(C)O5)cccc43)C(C1)C2
InChIInChI=1S/C28H35BO2/c1-18-15-19-13-14-28(20(16-18)17-19)22-10-7-6-9-21(22)25-23(28)11-8-12-24(25)29-30-26(2,3)27(4,5)31-29/h6-12,18-20H,13-17H2,1-5H3
InChIKeyNSJOHRWGTRSDIC-UHFFFAOYSA-N
XLogP6.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.40
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane (CID 164819559) is 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane is CC1CC2CCC3(c4ccccc4-c4c(B5OC(C)(C)C(C)(C)O5)cccc43)C(C1)C2.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane?
The InChIKey is NSJOHRWGTRSDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35BO2/c1-18-15-19-13-14-28(20(16-18)17-19)22-10-7-6-9-21(22)25-23(28)11-8-12-24(25)29-30-26(2,3)27(4,5)31-29/h6-12,18-20H,13-17H2,1-5H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane has a molecular weight of 414.40 g/mol, XLogP of 6.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(7-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-4'-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 164819559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).