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4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane

CAS: 1398053-00-3

Formula: C40H54B4O8

SMILES: CC1(C)OB(OC1(C)C)C1=CC(B2OC(C)(C)C(C)(C)O2)=C2C=CC3=C4C(C=CC1=C24)=C(C=C3B1OC(C)(C)C(C)(C)O1)B1OC(C)(C)C(C)(C)O1

IUPAC: 4,4,5,5-tetramethyl-2-[3,6,8-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane

InChI: InChI=1S/C40H54B4O8/c1-33(2)34(3,4)46-41(45-33)27-21-28(42-47-35(5,6)36(7,8)48-42)24-19-20-26-30(44-51-39(13,14)40(15,16)52-44)22-29(25-18-17-23(27)31(24)32(25)26)43-49-37(9,10)38(11,12)50-43/h17-22H,1-16H3

Composition: C (68.04%), H (7.71%), B (6.12%), O (18.13%)

Molar Mass: 706.1

Atom Count: 106

Heavy Atom Count: 52

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 706.419089
Formal Charge 0
FSP3 0.6
Hetero Ring Count 4
Hydrogen Bond Acceptor Count 8
Hydrogen Bond Donor Count 0
InChIKey LVHDPHZXHAGSPT-UHFFFAOYSA-N
Lipinski's Rule of Five
Molar Refractivity 185.34
Topological Polar Surface Area 73.84
Polarizability 84.22
Ring Count 8
Rotatable Bond Count 4

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