16212529 1 2 3 4 5 6 7 20 5 5 5 5 5 5 1 2 2 -1 3 -1 2 2 2 2 3 3 3 3 4 6 4 5 6 7 4 5 6 7 5 7 1 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 1 3 2 0.5 1.5 2.5 3.5 0 0 -4.35 -2.35 -2.15 -1.8 -2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371038000000000080000000000000012244890000000000000000000000000000000004000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.01,3.02,4.04,6]hexane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.01,3.02,4.04,6]hexane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.0<SUP>1,3</SUP>.0<SUP>2,4</SUP>.0<SUP>4,6</SUP>]hexane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.01,3.02,4.04,6]hexane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.01,3.02,4.04,6]hexane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 calcium;2,3,5,6-tetrabora-1,4-diboranuidapentacyclo[3.1.0.01,3.02,4.04,6]hexane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/B6.Ca/c1-2-5(1)3-4(5)6(1,2)3;/q-2;+2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AWVIDOFQNLOVRC-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.0220535 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 B6Ca Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 105.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B12B3[B-]14B5[B-]23B45.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 B12B3[B-]14B5[B-]23B45.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 106.0184218 7 0 0 0 0 0 0 0 2 -1