11461654 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 53 8 8 6 6 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 4 16 5 16 5 6 7 8 9 17 18 19 20 21 22 23 24 25 26 27 28 11 12 16 13 29 14 30 15 31 15 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 3.4511 4.2601 2.642 3.9511 2.9511 4.9021 3.9511 2 2.9511 3.4511 2.585 4.3171 2.585 4.3171 3.4511 3.4511 5.0937 5.4918 4.7105 4.5711 3.9511 3.3311 2.1916 1.4103 1.8084 3.5711 2.9511 2.3311 2.0481 4.854 2.0481 4.854 -3.2694 1.3184 1.3184 2.2694 2.2694 2.5784 3.2694 2.5784 3.2694 -0.2694 -0.7694 -0.7694 -1.7694 -1.7694 -2.2694 0.7306 1.9888 2.77 3.1681 3.2694 3.8894 3.2694 3.1681 2.77 1.9888 3.2694 3.8894 3.2694 -0.4594 -0.4594 -2.0794 -2.0794 8 8 8 8 8 8 10 10 11 12 13 14 11 12 13 14 15 15 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 244 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E2703000000200000000000000000000000120000000300000000000000000010000281A00200000000C448290003200800000008000204200000200002000000888000000880920228011108020002080000888070000000880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 2-(4-iodophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C12H16BIO2/c1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9/h5-8H,1-4H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ACCWXFPZHMACEN-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 330.028808 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C12H16BIO2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 329.96971 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)I SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)I Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 18.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 330.028808 16 0 0 0 0 0 0 0 1 1