carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium

C57H93CoN2O6P2+ — CID 157485001

About carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium

carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium (PubChem CID 157485001) has the molecular formula C57H93CoN2O6P2+ and a molecular weight of 1023.26 g/mol. Its IUPAC name is carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium.

Molecular Properties

• Compound Name: carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium
• PubChem CID: 157485001
• Molecular Formula: C57H93CoN2O6P2+
• Molecular Weight: 1023.26 g/mol
• Exact Mass: 1022.58
• IUPAC Name: carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium
• SMILES: Cc1cc(CCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)cc(/C=N/c2ccccc2/N=C/c2cc(CCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)cc(C)c2O)c1O.O=C(O)C(=O)O.[CH3-].[Co]
• InChI: InChI=1S/C54H86N2O2P2.C2H2O4.CH3.Co/c1-39-33-41(27-23-25-31-59(49(3,4)5,50(6,7)8)51(9,10)11)35-43(47(39)57)37-55-45-29-21-22-30-46(45)56-38-44-36-42(34-40(2)48(44)58)28-24-26-32-60(52(12,13)14,53(15,16)17)54(18,19)20;3-1(4)2(5)6;;/h21-22,29-30,33-38H,23-28,31-32H2,1-20H3;(H,3,4)(H,5,6);1H3;/q;;-1;/p+2
• InChIKey: CLGBEVGSJNDJRD-UHFFFAOYSA-P
• XLogP: 16.29
• TPSA: 139.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.26
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium?

The IUPAC name of carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium (CID 157485001) is carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium.

What is the SMILES notation for carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium?

The canonical SMILES for carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium is Cc1cc(CCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)cc(/C=N/c2ccccc2/N=C/c2cc(CCCC[P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C)cc(C)c2O)c1O.O=C(O)C(=O)O.[CH3-].[Co].

What is the InChIKey of carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium?

The InChIKey is CLGBEVGSJNDJRD-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H86N2O2P2.C2H2O4.CH3.Co/c1-39-33-41(27-23-25-31-59(49(3,4)5,50(6,7)8)51(9,10)11)35-43(47(39)57)37-55-45-29-21-22-30-46(45)56-38-44-36-42(34-40(2)48(44)58)28-24-26-32-60(52(12,13)14,53(15,16)17)54(18,19)20;3-1(4)2(5)6;;/h21-22,29-30,33-38H,23-28,31-32H2,1-20H3;(H,3,4)(H,5,6);1H3;/q;;-1;/p+2.

What are the key properties of carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium?

carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium has a molecular weight of 1023.26 g/mol, XLogP of 16.29, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cobalt;oxalic acid;tritert-butyl-[4-[4-hydroxy-3-[[2-[[2-hydroxy-3-methyl-5-(4-tritert-butylphosphaniumylbutyl)phenyl]methylideneamino]phenyl]iminomethyl]-5-methylphenyl]butyl]phosphanium is sourced from PubChem (CID 157485001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).