4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate

C38H50CoN2O6 — CID 173034017

IUPAC4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCc1cc(/C=N/c2ccc(/N=C/c3cc(CCCC)cc(C(C)C)c3O)cc2)c(O)c(C(C)C)c1.[Co+2]
InChIInChI=1S/C34H44N2O2.2C2H4O2.Co/c1-7-9-11-25-17-27(33(37)31(19-25)23(3)4)21-35-29-13-15-30(16-14-29)36-22-28-18-26(12-10-8-2)20-32(24(5)6)34(28)38;2*1-2(3)4;/h13-24,37-38H,7-12H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b35-21+,36-22+;;;
InChIKeyBXNXNGIHDMBMQG-VTBWVDLMSA-L
MW689.76 g/mol
LogP7.04
Rot. Bonds12

About 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate

4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate (PubChem CID 173034017) has the molecular formula C38H50CoN2O6 and a molecular weight of 689.76 g/mol. Its IUPAC name is 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate.

Molecular Properties

Compound Name4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
PubChem CID173034017
Molecular FormulaC38H50CoN2O6
Molecular Weight689.76 g/mol
Exact Mass689.30
IUPAC Name4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCCCc1cc(/C=N/c2ccc(/N=C/c3cc(CCCC)cc(C(C)C)c3O)cc2)c(O)c(C(C)C)c1.[Co+2]
InChIInChI=1S/C34H44N2O2.2C2H4O2.Co/c1-7-9-11-25-17-27(33(37)31(19-25)23(3)4)21-35-29-13-15-30(16-14-29)36-22-28-18-26(12-10-8-2)20-32(24(5)6)34(28)38;2*1-2(3)4;/h13-24,37-38H,7-12H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b35-21+,36-22+;;;
InChIKeyBXNXNGIHDMBMQG-VTBWVDLMSA-L
XLogP7.04
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.76
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate?
The IUPAC name of 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate (CID 173034017) is 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate.
What is the SMILES notation for 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate?
The canonical SMILES for 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate is CC(=O)[O-].CC(=O)[O-].CCCCc1cc(/C=N/c2ccc(/N=C/c3cc(CCCC)cc(C(C)C)c3O)cc2)c(O)c(C(C)C)c1.[Co+2].
What is the InChIKey of 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate?
The InChIKey is BXNXNGIHDMBMQG-VTBWVDLMSA-L. The full InChI is InChI=1S/C34H44N2O2.2C2H4O2.Co/c1-7-9-11-25-17-27(33(37)31(19-25)23(3)4)21-35-29-13-15-30(16-14-29)36-22-28-18-26(12-10-8-2)20-32(24(5)6)34(28)38;2*1-2(3)4;/h13-24,37-38H,7-12H2,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b35-21+,36-22+;;;.
What are the key properties of 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate?
4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate has a molecular weight of 689.76 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-[[4-[(5-butyl-2-hydroxy-3-propan-2-ylphenyl)methylideneamino]phenyl]iminomethyl]-6-propan-2-ylphenol;cobalt(2+);diacetate is sourced from PubChem (CID 173034017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).