1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine

C55H74ClN3 — CID 173242848

IUPAC1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine
SMILESClc1cc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1
InChIInChI=1S/C55H74ClN3/c56-47-35-48(37-57-54-50(41-23-11-3-12-24-41)31-45(39-19-7-1-8-20-39)32-51(54)42-25-13-4-14-26-42)59-49(36-47)38-58-55-52(43-27-15-5-16-28-43)33-46(40-21-9-2-10-22-40)34-53(55)44-29-17-6-18-30-44/h31-44H,1-30H2/b57-37+,58-38+
InChIKeyZEYBRBGLUFMDKE-WRVBFVOHSA-N
MW812.67 g/mol
LogP17.52
Rot. Bonds10

About 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine

1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine (PubChem CID 173242848) has the molecular formula C55H74ClN3 and a molecular weight of 812.67 g/mol. Its IUPAC name is 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine.

Molecular Properties

Compound Name1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine
PubChem CID173242848
Molecular FormulaC55H74ClN3
Molecular Weight812.67 g/mol
Exact Mass811.56
IUPAC Name1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine
SMILESClc1cc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1
InChIInChI=1S/C55H74ClN3/c56-47-35-48(37-57-54-50(41-23-11-3-12-24-41)31-45(39-19-7-1-8-20-39)32-51(54)42-25-13-4-14-26-42)59-49(36-47)38-58-55-52(43-27-15-5-16-28-43)33-46(40-21-9-2-10-22-40)34-53(55)44-29-17-6-18-30-44/h31-44H,1-30H2/b57-37+,58-38+
InChIKeyZEYBRBGLUFMDKE-WRVBFVOHSA-N
XLogP17.52
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.67
LogP ≤ 517.52
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-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine?
The IUPAC name of 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine (CID 173242848) is 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine.
What is the SMILES notation for 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine?
The canonical SMILES for 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine is Clc1cc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)nc(/C=N/c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1.
What is the InChIKey of 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine?
The InChIKey is ZEYBRBGLUFMDKE-WRVBFVOHSA-N. The full InChI is InChI=1S/C55H74ClN3/c56-47-35-48(37-57-54-50(41-23-11-3-12-24-41)31-45(39-19-7-1-8-20-39)32-51(54)42-25-13-4-14-26-42)59-49(36-47)38-58-55-52(43-27-15-5-16-28-43)33-46(40-21-9-2-10-22-40)34-53(55)44-29-17-6-18-30-44/h31-44H,1-30H2/b57-37+,58-38+.
What are the key properties of 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine?
1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine has a molecular weight of 812.67 g/mol, XLogP of 17.52, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-6-[(2,4,6-tricyclohexylphenyl)iminomethyl]-2-pyridinyl]-N-(2,4,6-tricyclohexylphenyl)methanimine is sourced from PubChem (CID 173242848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).