N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine

C39H39N5O2 — CID 102025564

IUPACN-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine
SMILESCCc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(CC)c(/N=C/c3ccccn3)c(CC)c2)cc(CC)c1/N=C/c1ccccn1
InChIInChI=1S/C39H39N5O2/c1-5-27-21-32(22-28(6-2)38(27)42-25-34-13-9-11-19-40-34)37(31-15-17-36(18-16-31)44(45)46)33-23-29(7-3)39(30(8-4)24-33)43-26-35-14-10-12-20-41-35/h9-26,37H,5-8H2,1-4H3/b42-25+,43-26+
InChIKeyCORFUZHWCIHSOE-DCRHPOARSA-N
MW609.77 g/mol
LogP9.32
Rot. Bonds12

About N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine

N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine (PubChem CID 102025564) has the molecular formula C39H39N5O2 and a molecular weight of 609.77 g/mol. Its IUPAC name is N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine.

Molecular Properties

Compound NameN-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine
PubChem CID102025564
Molecular FormulaC39H39N5O2
Molecular Weight609.77 g/mol
Exact Mass609.31
IUPAC NameN-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine
SMILESCCc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(CC)c(/N=C/c3ccccn3)c(CC)c2)cc(CC)c1/N=C/c1ccccn1
InChIInChI=1S/C39H39N5O2/c1-5-27-21-32(22-28(6-2)38(27)42-25-34-13-9-11-19-40-34)37(31-15-17-36(18-16-31)44(45)46)33-23-29(7-3)39(30(8-4)24-33)43-26-35-14-10-12-20-41-35/h9-26,37H,5-8H2,1-4H3/b42-25+,43-26+
InChIKeyCORFUZHWCIHSOE-DCRHPOARSA-N
XLogP9.32
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine
CID 11445939
N-(2-nitrophenyl)-1-pyridin-2-ylmethanimine
CID 13423752
N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate
CID 161039085
N-[4-[3-[3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-methyl-5-nitrophenyl]-2,6-dimethylphenyl]-1-pyridin-2-ylmethanimine;nickel;tetrabromide
CID 173107184
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
N-(2,6-dibenzhydryl-4-chlorophenyl)-1-pyridin-2-ylmethanimine
CID 102459468
N-[4-[[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]methyl]-2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine
CID 68745734
3-nitro-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5405168
4-hydroxy-4-(4-nitrophenyl)-3-(pyridin-2-ylsulfanylmethyl)butan-2-one
CID 101264509
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
3,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenol
CID 139291560
tetrakis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);zinc
CID 139116950

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine?
The IUPAC name of N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine (CID 102025564) is N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine.
What is the SMILES notation for N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine?
The canonical SMILES for N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine is CCc1cc(C(c2ccc([N+](=O)[O-])cc2)c2cc(CC)c(/N=C/c3ccccn3)c(CC)c2)cc(CC)c1/N=C/c1ccccn1.
What is the InChIKey of N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine?
The InChIKey is CORFUZHWCIHSOE-DCRHPOARSA-N. The full InChI is InChI=1S/C39H39N5O2/c1-5-27-21-32(22-28(6-2)38(27)42-25-34-13-9-11-19-40-34)37(31-15-17-36(18-16-31)44(45)46)33-23-29(7-3)39(30(8-4)24-33)43-26-35-14-10-12-20-41-35/h9-26,37H,5-8H2,1-4H3/b42-25+,43-26+.
What are the key properties of N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine?
N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine has a molecular weight of 609.77 g/mol, XLogP of 9.32, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3,5-diethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-(4-nitrophenyl)methyl]-2,6-diethylphenyl]-1-pyridin-2-ylmethanimine is sourced from PubChem (CID 102025564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).