N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride

C43H55Cl3N3V-3 — CID 173242929

IUPACN-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
SMILESC(=N/c1c(C2CCCCC2)cccc1C1CCCCC1)\c1cccc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C43H55N3.3ClH.V/c1-5-16-32(17-6-1)38-26-14-27-39(33-18-7-2-8-19-33)42(38)44-30-36-24-13-25-37(46-36)31-45-43-40(34-20-9-3-10-21-34)28-15-29-41(43)35-22-11-4-12-23-35;;;;/h13-15,24-35H,1-12,16-23H2;3*1H;/p-3/b44-30+,45-31+;;;;
InChIKeyDOHKNGVKWPVWSO-IUGGYZPUSA-K
MW771.24 g/mol
LogP3.78
Rot. Bonds8

About N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride

N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride (PubChem CID 173242929) has the molecular formula C43H55Cl3N3V-3 and a molecular weight of 771.24 g/mol. Its IUPAC name is N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride.

Molecular Properties

Compound NameN-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
PubChem CID173242929
Molecular FormulaC43H55Cl3N3V-3
Molecular Weight771.24 g/mol
Exact Mass769.29
IUPAC NameN-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride
SMILESC(=N/c1c(C2CCCCC2)cccc1C1CCCCC1)\c1cccc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V]
InChIInChI=1S/C43H55N3.3ClH.V/c1-5-16-32(17-6-1)38-26-14-27-39(33-18-7-2-8-19-33)42(38)44-30-36-24-13-25-37(46-36)31-45-43-40(34-20-9-3-10-21-34)28-15-29-41(43)35-22-11-4-12-23-35;;;;/h13-15,24-35H,1-12,16-23H2;3*1H;/p-3/b44-30+,45-31+;;;;
InChIKeyDOHKNGVKWPVWSO-IUGGYZPUSA-K
XLogP3.78
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500771.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride?
The IUPAC name of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride (CID 173242929) is N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride.
What is the SMILES notation for N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride?
The canonical SMILES for N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride is C(=N/c1c(C2CCCCC2)cccc1C1CCCCC1)\c1cccc(/C=N/c2c(C3CCCCC3)cccc2C2CCCCC2)n1.[Cl-].[Cl-].[Cl-].[V].
What is the InChIKey of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride?
The InChIKey is DOHKNGVKWPVWSO-IUGGYZPUSA-K. The full InChI is InChI=1S/C43H55N3.3ClH.V/c1-5-16-32(17-6-1)38-26-14-27-39(33-18-7-2-8-19-33)42(38)44-30-36-24-13-25-37(46-36)31-45-43-40(34-20-9-3-10-21-34)28-15-29-41(43)35-22-11-4-12-23-35;;;;/h13-15,24-35H,1-12,16-23H2;3*1H;/p-3/b44-30+,45-31+;;;;.
What are the key properties of N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride?
N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride has a molecular weight of 771.24 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dicyclohexylphenyl)-1-[6-[(2,6-dicyclohexylphenyl)iminomethyl]-2-pyridinyl]methanimine;vanadium;trichloride is sourced from PubChem (CID 173242929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).