N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine

C41H28Cl2N6O12 — CID 5199385

IUPACN-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
SMILESCOc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(OC)c4)c(Cl)c3)cc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C41H28Cl2N6O12/c1-58-40-18-26(5-11-38(40)60-36-13-7-28(46(50)51)20-34(36)48(54)55)22-44-32-9-3-24(16-30(32)42)15-25-4-10-33(31(43)17-25)45-23-27-6-12-39(41(19-27)59-2)61-37-14-8-29(47(52)53)21-35(37)49(56)57/h3-14,16-23H,15H2,1-2H3/b44-22+,45-23+
InChIKeyCPQUCFKBCLXPSN-RMMYSIIPSA-N
MW867.61 g/mol
LogP11.32
Rot. Bonds16

About N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine

N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine (PubChem CID 5199385) has the molecular formula C41H28Cl2N6O12 and a molecular weight of 867.61 g/mol. Its IUPAC name is N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine.

Molecular Properties

Compound NameN-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
PubChem CID5199385
Molecular FormulaC41H28Cl2N6O12
Molecular Weight867.61 g/mol
Exact Mass866.11
IUPAC NameN-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
SMILESCOc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(OC)c4)c(Cl)c3)cc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C41H28Cl2N6O12/c1-58-40-18-26(5-11-38(40)60-36-13-7-28(46(50)51)20-34(36)48(54)55)22-44-32-9-3-24(16-30(32)42)15-25-4-10-33(31(43)17-25)45-23-27-6-12-39(41(19-27)59-2)61-37-14-8-29(47(52)53)21-35(37)49(56)57/h3-14,16-23H,15H2,1-2H3/b44-22+,45-23+
InChIKeyCPQUCFKBCLXPSN-RMMYSIIPSA-N
XLogP11.32
TPSA234.20 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.61
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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'}

Analyze N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine?
The IUPAC name of N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine (CID 5199385) is N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine.
What is the SMILES notation for N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine?
The canonical SMILES for N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine is COc1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c(OC)c4)c(Cl)c3)cc2Cl)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine?
The InChIKey is CPQUCFKBCLXPSN-RMMYSIIPSA-N. The full InChI is InChI=1S/C41H28Cl2N6O12/c1-58-40-18-26(5-11-38(40)60-36-13-7-28(46(50)51)20-34(36)48(54)55)22-44-32-9-3-24(16-30(32)42)15-25-4-10-33(31(43)17-25)45-23-27-6-12-39(41(19-27)59-2)61-37-14-8-29(47(52)53)21-35(37)49(56)57/h3-14,16-23H,15H2,1-2H3/b44-22+,45-23+.
What are the key properties of N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine?
N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine has a molecular weight of 867.61 g/mol, XLogP of 11.32, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine is sourced from PubChem (CID 5199385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).