2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)

C36H51CoN9O3PS — CID 139131968

IUPAC2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)
SMILESCCN(CC)c1ccc(/C=N/N(C)P(=S)(N(C)/N=C/c2ccc(N(CC)CC)cc2[O-])N(C)/N=C/c2ccc(N(CC)CC)cc2[O-])c([O-])c1.[Co+3]
InChIInChI=1S/C36H54N9O3PS.Co/c1-10-43(11-2)31-19-16-28(34(46)22-31)25-37-40(7)49(50,41(8)38-26-29-17-20-32(23-35(29)47)44(12-3)13-4)42(9)39-27-30-18-21-33(24-36(30)48)45(14-5)15-6;/h16-27,46-48H,10-15H2,1-9H3;/q;+3/p-3/b37-25+,38-26+,39-27+;
InChIKeyVSUZORZFGCSGPX-GNCYJFCWSA-K
MW779.84 g/mol
LogP4.87
Rot. Bonds18

About 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)

2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+) (PubChem CID 139131968) has the molecular formula C36H51CoN9O3PS and a molecular weight of 779.84 g/mol. Its IUPAC name is 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+).

Molecular Properties

Compound Name2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)
PubChem CID139131968
Molecular FormulaC36H51CoN9O3PS
Molecular Weight779.84 g/mol
Exact Mass779.29
IUPAC Name2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)
SMILESCCN(CC)c1ccc(/C=N/N(C)P(=S)(N(C)/N=C/c2ccc(N(CC)CC)cc2[O-])N(C)/N=C/c2ccc(N(CC)CC)cc2[O-])c([O-])c1.[Co+3]
InChIInChI=1S/C36H54N9O3PS.Co/c1-10-43(11-2)31-19-16-28(34(46)22-31)25-37-40(7)49(50,41(8)38-26-29-17-20-32(23-35(29)47)44(12-3)13-4)42(9)39-27-30-18-21-33(24-36(30)48)45(14-5)15-6;/h16-27,46-48H,10-15H2,1-9H3;/q;+3/p-3/b37-25+,38-26+,39-27+;
InChIKeyVSUZORZFGCSGPX-GNCYJFCWSA-K
XLogP4.87
TPSA125.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500779.84
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)?
The IUPAC name of 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+) (CID 139131968) is 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+).
What is the SMILES notation for 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)?
The canonical SMILES for 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+) is CCN(CC)c1ccc(/C=N/N(C)P(=S)(N(C)/N=C/c2ccc(N(CC)CC)cc2[O-])N(C)/N=C/c2ccc(N(CC)CC)cc2[O-])c([O-])c1.[Co+3].
What is the InChIKey of 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)?
The InChIKey is VSUZORZFGCSGPX-GNCYJFCWSA-K. The full InChI is InChI=1S/C36H54N9O3PS.Co/c1-10-43(11-2)31-19-16-28(34(46)22-31)25-37-40(7)49(50,41(8)38-26-29-17-20-32(23-35(29)47)44(12-3)13-4)42(9)39-27-30-18-21-33(24-36(30)48)45(14-5)15-6;/h16-27,46-48H,10-15H2,1-9H3;/q;+3/p-3/b37-25+,38-26+,39-27+;.
What are the key properties of 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+)?
2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+) has a molecular weight of 779.84 g/mol, XLogP of 4.87, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[bis[[(E)-[4-(diethylamino)-2-oxidophenyl]methylideneamino]-methylamino]phosphinothioyl-methylhydrazinylidene]methyl]-5-(diethylamino)phenolate;cobalt(3+) is sourced from PubChem (CID 139131968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).