4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene

C26H20N2O6S2 — CID 4985783

IUPAC4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)c(SSc2cc([N+](=O)[O-])ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H20N2O6S2/c29-27(30)21-11-13-23(33-17-19-7-3-1-4-8-19)25(15-21)35-36-26-16-22(28(31)32)12-14-24(26)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyHZHDOIRJIMRIDT-UHFFFAOYSA-N
MW520.59 g/mol
LogP7.46
Rot. Bonds11

About 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene

4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene (PubChem CID 4985783) has the molecular formula C26H20N2O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene.

Molecular Properties

Compound Name4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
PubChem CID4985783
Molecular FormulaC26H20N2O6S2
Molecular Weight520.59 g/mol
Exact Mass520.08
IUPAC Name4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene
SMILESO=[N+]([O-])c1ccc(OCc2ccccc2)c(SSc2cc([N+](=O)[O-])ccc2OCc2ccccc2)c1
InChIInChI=1S/C26H20N2O6S2/c29-27(30)21-11-13-23(33-17-19-7-3-1-4-8-19)25(15-21)35-36-26-16-22(28(31)32)12-14-24(26)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
InChIKeyHZHDOIRJIMRIDT-UHFFFAOYSA-N
XLogP7.46
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.59
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

4-nitro-1-phenoxy-2-phenylmethoxybenzene
CID 139434061
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
(2S)-3-(5-nitro-2-phenylmethoxyphenyl)propane-1,2-diol
CID 11738205
1-methoxy-4-nitro-2-phenylmethoxybenzene;4-methoxy-3-phenylmethoxyaniline
CID 159845208
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
1-nitro-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 561294
N-(4-nitro-2-phenylmethoxyphenyl)ethanesulfonamide
CID 91441095
4-[(4-nitrophenyl)methoxy]benzene-1,3-diol
CID 139941851
2-cyclobutyl-4-nitro-1-phenylmethoxybenzene;toluene
CID 171774334
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
1-(5-nitro-2-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 4019021

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene?
The IUPAC name of 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene (CID 4985783) is 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene.
What is the SMILES notation for 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene?
The canonical SMILES for 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene is O=[N+]([O-])c1ccc(OCc2ccccc2)c(SSc2cc([N+](=O)[O-])ccc2OCc2ccccc2)c1.
What is the InChIKey of 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene?
The InChIKey is HZHDOIRJIMRIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6S2/c29-27(30)21-11-13-23(33-17-19-7-3-1-4-8-19)25(15-21)35-36-26-16-22(28(31)32)12-14-24(26)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2.
What are the key properties of 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene?
4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene has a molecular weight of 520.59 g/mol, XLogP of 7.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-[(5-nitro-2-phenylmethoxyphenyl)disulfanyl]-1-phenylmethoxybenzene is sourced from PubChem (CID 4985783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).