217-90-3 Purity
≥ 97%
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Specification
The molecular formula is C31H44B2O4.
The molecular weight is 502.3 g/mol.
The IUPAC name is 2-[7-(1,3,2-dioxaborinan-2-yl)-9,9-dihexylfluoren-2-yl]-1,3,2-dioxaborinane.
The InChI is InChI=1S/C31H44B2O4/c1-3-5-7-9-17-31(18-10-8-6-4-2)29-23-25(32-34-19-11-20-35-32)13-15-27(29)28-16-14-26(24-30(28)31)33-36-21-12-22-37-33/h13-16,23-24H,3-12,17-22H2,1-2H3.
The InChIKey is SHZXKQJLRLVYGP-UHFFFAOYSA-N.
The canonical SMILES is B1(OCCCO1)C2=CC3=C(C=C2)C4=C(C3(CCCCCC)CCCCCC)C=C(C=C4)B5OCCCO5.
The CAS number is 250597-29-6.
The hydrogen bond donor count is 0.
The hydrogen bond acceptor count is 4.
The rotatable bond count is 12.
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