1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride

C45H58Cl4N3Nd — CID 173243813

IUPAC1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
SMILESCc1cc(C2CCCCC2)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C4CCCCC4)cc(C)cc3C3CCCCC3)n2)c(C2CCCCC2)c1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C45H58ClN3.3ClH.Nd/c1-31-23-40(33-15-7-3-8-16-33)44(41(24-31)34-17-9-4-10-18-34)47-29-38-27-37(46)28-39(49-38)30-48-45-42(35-19-11-5-12-20-35)25-32(2)26-43(45)36-21-13-6-14-22-36;;;;/h23-30,33-36H,3-22H2,1-2H3;3*1H;/q;;;;+3/p-3/b47-29+,48-30+;;;;
InChIKeyVEVUURNSAAACCX-ZZZBXBJHSA-K
MW927.03 g/mol
LogP5.06
Rot. Bonds8

About 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride

1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride (PubChem CID 173243813) has the molecular formula C45H58Cl4N3Nd and a molecular weight of 927.03 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride.

Molecular Properties

Compound Name1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
PubChem CID173243813
Molecular FormulaC45H58Cl4N3Nd
Molecular Weight927.03 g/mol
Exact Mass922.25
IUPAC Name1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride
SMILESCc1cc(C2CCCCC2)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C4CCCCC4)cc(C)cc3C3CCCCC3)n2)c(C2CCCCC2)c1.[Cl-].[Cl-].[Cl-].[Nd+3]
InChIInChI=1S/C45H58ClN3.3ClH.Nd/c1-31-23-40(33-15-7-3-8-16-33)44(41(24-31)34-17-9-4-10-18-34)47-29-38-27-37(46)28-39(49-38)30-48-45-42(35-19-11-5-12-20-35)25-32(2)26-43(45)36-21-13-6-14-22-36;;;;/h23-30,33-36H,3-22H2,1-2H3;3*1H;/q;;;;+3/p-3/b47-29+,48-30+;;;;
InChIKeyVEVUURNSAAACCX-ZZZBXBJHSA-K
XLogP5.06
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.03
LogP ≤ 55.06
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 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
The IUPAC name of 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride (CID 173243813) is 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride.
What is the SMILES notation for 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
The canonical SMILES for 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride is Cc1cc(C2CCCCC2)c(/N=C/c2cc(Cl)cc(/C=N/c3c(C4CCCCC4)cc(C)cc3C3CCCCC3)n2)c(C2CCCCC2)c1.[Cl-].[Cl-].[Cl-].[Nd+3].
What is the InChIKey of 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
The InChIKey is VEVUURNSAAACCX-ZZZBXBJHSA-K. The full InChI is InChI=1S/C45H58ClN3.3ClH.Nd/c1-31-23-40(33-15-7-3-8-16-33)44(41(24-31)34-17-9-4-10-18-34)47-29-38-27-37(46)28-39(49-38)30-48-45-42(35-19-11-5-12-20-35)25-32(2)26-43(45)36-21-13-6-14-22-36;;;;/h23-30,33-36H,3-22H2,1-2H3;3*1H;/q;;;;+3/p-3/b47-29+,48-30+;;;;.
What are the key properties of 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride?
1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride has a molecular weight of 927.03 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(2,6-dicyclohexyl-4-methylphenyl)iminomethyl]-2-pyridinyl]-N-(2,6-dicyclohexyl-4-methylphenyl)methanimine;neodymium(3+);trichloride is sourced from PubChem (CID 173243813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).