cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride

C38H53Cl3CoN3 — CID 70013740

IUPACcobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride
SMILESCCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(C)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C38H53N3.3ClH.Co/c1-8-12-16-31-20-28(5)21-32(17-13-9-2)37(31)39-26-35-24-30(7)25-36(41-35)27-40-38-33(18-14-10-3)22-29(6)23-34(38)19-15-11-4;;;;/h20-27H,8-19H2,1-7H3;3*1H;/q;;;;+3/p-3/b39-26+,40-27+;;;;
InChIKeyXAONJCSLWCAIAO-OWSUTXTASA-K
MW717.16 g/mol
LogP1.89
Rot. Bonds16

About cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride

cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride (PubChem CID 70013740) has the molecular formula C38H53Cl3CoN3 and a molecular weight of 717.16 g/mol. Its IUPAC name is cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride.

Molecular Properties

Compound Namecobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride
PubChem CID70013740
Molecular FormulaC38H53Cl3CoN3
Molecular Weight717.16 g/mol
Exact Mass715.26
IUPAC Namecobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride
SMILESCCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(C)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Co+3]
InChIInChI=1S/C38H53N3.3ClH.Co/c1-8-12-16-31-20-28(5)21-32(17-13-9-2)37(31)39-26-35-24-30(7)25-36(41-35)27-40-38-33(18-14-10-3)22-29(6)23-34(38)19-15-11-4;;;;/h20-27H,8-19H2,1-7H3;3*1H;/q;;;;+3/p-3/b39-26+,40-27+;;;;
InChIKeyXAONJCSLWCAIAO-OWSUTXTASA-K
XLogP1.89
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.16
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride?
The IUPAC name of cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride (CID 70013740) is cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride.
What is the SMILES notation for cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride?
The canonical SMILES for cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride is CCCCc1cc(C)cc(CCCC)c1/N=C/c1cc(C)cc(/C=N/c2c(CCCC)cc(C)cc2CCCC)n1.[Cl-].[Cl-].[Cl-].[Co+3].
What is the InChIKey of cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride?
The InChIKey is XAONJCSLWCAIAO-OWSUTXTASA-K. The full InChI is InChI=1S/C38H53N3.3ClH.Co/c1-8-12-16-31-20-28(5)21-32(17-13-9-2)37(31)39-26-35-24-30(7)25-36(41-35)27-40-38-33(18-14-10-3)22-29(6)23-34(38)19-15-11-4;;;;/h20-27H,8-19H2,1-7H3;3*1H;/q;;;;+3/p-3/b39-26+,40-27+;;;;.
What are the key properties of cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride?
cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride has a molecular weight of 717.16 g/mol, XLogP of 1.89, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(3+);N-(2,6-dibutyl-4-methylphenyl)-1-[6-[(2,6-dibutyl-4-methylphenyl)iminomethyl]-4-methyl-2-pyridinyl]methanimine;trichloride is sourced from PubChem (CID 70013740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).