1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine

C26H18N4O4S2 — CID 87673126

IUPAC1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1ccc(SSc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H18N4O4S2/c31-29(32)25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)35-36-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)30(33)34/h1-18H/b27-17+,28-18+
InChIKeyTXOLYSSKIBMYCH-XUIWWLCJSA-N
MW514.59 g/mol
LogP7.80
Rot. Bonds9

About 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine

1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine (PubChem CID 87673126) has the molecular formula C26H18N4O4S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine.

Molecular Properties

Compound Name1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine
PubChem CID87673126
Molecular FormulaC26H18N4O4S2
Molecular Weight514.59 g/mol
Exact Mass514.08
IUPAC Name1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine
SMILESO=[N+]([O-])c1ccccc1/C=N/c1ccc(SSc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H18N4O4S2/c31-29(32)25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)35-36-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)30(33)34/h1-18H/b27-17+,28-18+
InChIKeyTXOLYSSKIBMYCH-XUIWWLCJSA-N
XLogP7.80
TPSA111.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-1-(2-nitrophenyl)methanimine
CID 794265
N-(4-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 520164
N-(3,5-dimethylphenyl)-1-(2-nitrophenyl)methanimine
CID 794546
1-(2-nitrophenyl)-N-[4-[6-[4-[(2-nitrophenyl)methylideneamino]phenyl]pyrimidin-4-yl]phenyl]methanimine
CID 45146285
N-(3-iodo-4-methylphenyl)-1-(2-nitrophenyl)methanimine
CID 1378215
2-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 5159990
N-(3-methoxyphenyl)-1-(2-nitrophenyl)methanimine
CID 4191287
5-[(E)-(2-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059661
N-methyl-N-[(2-nitrophenyl)methylideneamino]methanamine
CID 78408891
2-[(2-nitrophenyl)methylideneamino]benzamide
CID 794642
1-(2-nitrophenyl)-N-(2-phenyl-3H-benzimidazol-5-yl)methanimine
CID 4067599
N-[(2-nitrophenyl)methylideneamino]formamide
CID 2795189

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine?
The IUPAC name of 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine (CID 87673126) is 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine.
What is the SMILES notation for 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine?
The canonical SMILES for 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine is O=[N+]([O-])c1ccccc1/C=N/c1ccc(SSc2ccc(/N=C/c3ccccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine?
The InChIKey is TXOLYSSKIBMYCH-XUIWWLCJSA-N. The full InChI is InChI=1S/C26H18N4O4S2/c31-29(32)25-7-3-1-5-19(25)17-27-21-9-13-23(14-10-21)35-36-24-15-11-22(12-16-24)28-18-20-6-2-4-8-26(20)30(33)34/h1-18H/b27-17+,28-18+.
What are the key properties of 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine?
1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine has a molecular weight of 514.59 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)-N-[4-[[4-[(2-nitrophenyl)methylideneamino]phenyl]disulfanyl]phenyl]methanimine is sourced from PubChem (CID 87673126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).