tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)

C252H180B9Co3N18O54 — CID 139186580

IUPACtris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)
SMILESO=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.[Co+3].[Co+3].[Co+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/9C16H12BO6.9C12H8N2.3Co/c9*18-15-13(11-7-3-1-4-8-11)20-17(22-15)21-14(16(19)23-17)12-9-5-2-6-10-12;9*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h9*1-10,13-14H;9*1-8H;;;/q9*-1;;;;;;;;;;3*+3/t9*13-,14-,17?;;;;;;;;;;;;/m111111111............/s1
InChIKeyWXCKFXCZCOVWKT-MYGNAMLISA-N
MW4598.39 g/mol
LogP43.50
Rot. Bonds18

About tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)

tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline) (PubChem CID 139186580) has the molecular formula C252H180B9Co3N18O54 and a molecular weight of 4598.39 g/mol. Its IUPAC name is tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline).

Molecular Properties

Compound Nametris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)
PubChem CID139186580
Molecular FormulaC252H180B9Co3N18O54
Molecular Weight4598.39 g/mol
Exact Mass4597.07
IUPAC Nametris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)
SMILESO=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.[Co+3].[Co+3].[Co+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/9C16H12BO6.9C12H8N2.3Co/c9*18-15-13(11-7-3-1-4-8-11)20-17(22-15)21-14(16(19)23-17)12-9-5-2-6-10-12;9*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h9*1-10,13-14H;9*1-8H;;;/q9*-1;;;;;;;;;;3*+3/t9*13-,14-,17?;;;;;;;;;;;;/m111111111............/s1
InChIKeyWXCKFXCZCOVWKT-MYGNAMLISA-N
XLogP43.50
TPSA871.56 Ų
H-Bond Donors
H-Bond Acceptors72
Rotatable Bonds18
Heavy Atoms336
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004598.39
LogP ≤ 543.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1072

Analyze tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline) with MolForge

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Related Compounds

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CID 175702049
osmium;tris(1,10-phenanthroline)
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CID 58385596
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sodium;cobalt(3+);molybdenum;(oxygen(2-));tris(1,10-phenanthroline);trihydrate
CID 139178820
acetic acid;palladium;bis(1,10-phenanthroline)
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CID 71445169

Frequently Asked Questions

What is the IUPAC name of tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)?
The IUPAC name of tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline) (CID 139186580) is tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline).
What is the SMILES notation for tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)?
The canonical SMILES for tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline) is O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.O=C1O[B-]2(OC(=O)[C@@H](c3ccccc3)O2)O[C@@H]1c1ccccc1.[Co+3].[Co+3].[Co+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)?
The InChIKey is WXCKFXCZCOVWKT-MYGNAMLISA-N. The full InChI is InChI=1S/9C16H12BO6.9C12H8N2.3Co/c9*18-15-13(11-7-3-1-4-8-11)20-17(22-15)21-14(16(19)23-17)12-9-5-2-6-10-12;9*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h9*1-10,13-14H;9*1-8H;;;/q9*-1;;;;;;;;;;3*+3/t9*13-,14-,17?;;;;;;;;;;;;/m111111111............/s1.
What are the key properties of tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline)?
tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline) has a molecular weight of 4598.39 g/mol, XLogP of 43.50, 18 rotatable bonds, 0 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for tris(cobalt(3+));nonakis((2R,7R)-2,7-diphenyl-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonane-3,8-dione);nonakis(1,10-phenanthroline) is sourced from PubChem (CID 139186580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).