1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene

C24H16Cl2N2O10P2 — CID 91090607

IUPAC1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OP(=O)(Oc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H16Cl2N2O10P2/c25-17-7-11-21(12-8-17)35-39(33,36-22-13-9-18(26)10-14-22)40(34,37-23-5-1-3-19(15-23)27(29)30)38-24-6-2-4-20(16-24)28(31)32/h1-16H
InChIKeyTXWOVHVCUHIACE-UHFFFAOYSA-N
MW625.25 g/mol
LogP8.73
Rot. Bonds11

About 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene

1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene (PubChem CID 91090607) has the molecular formula C24H16Cl2N2O10P2 and a molecular weight of 625.25 g/mol. Its IUPAC name is 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene.

Molecular Properties

Compound Name1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
PubChem CID91090607
Molecular FormulaC24H16Cl2N2O10P2
Molecular Weight625.25 g/mol
Exact Mass623.97
IUPAC Name1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(OP(=O)(Oc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C24H16Cl2N2O10P2/c25-17-7-11-21(12-8-17)35-39(33,36-22-13-9-18(26)10-14-22)40(34,37-23-5-1-3-19(15-23)27(29)30)38-24-6-2-4-20(16-24)28(31)32/h1-16H
InChIKeyTXWOVHVCUHIACE-UHFFFAOYSA-N
XLogP8.73
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.25
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene 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

1-[(4-chlorophenyl)methoxy]-3-nitrobenzene
CID 54035695
diethyl (3-nitrophenyl) phosphate
CID 521179
N-[chloro-(3-nitrophenoxy)phosphinothioyl]-N-methylmethanamine
CID 54037339
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
bis(3-nitrophenoxy)-phenyl-sulfanylidene-λ5-phosphane
CID 57106776
1-[4-bromo-1-(4-chlorophenyl)butoxy]-3-nitrobenzene
CID 90464830
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
1-methoxy-3-nitrobenzene;sulfuryl dichloride
CID 87396674
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene?
The IUPAC name of 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene (CID 91090607) is 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene.
What is the SMILES notation for 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene?
The canonical SMILES for 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene is O=[N+]([O-])c1cccc(OP(=O)(Oc2cccc([N+](=O)[O-])c2)P(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene?
The InChIKey is TXWOVHVCUHIACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2N2O10P2/c25-17-7-11-21(12-8-17)35-39(33,36-22-13-9-18(26)10-14-22)40(34,37-23-5-1-3-19(15-23)27(29)30)38-24-6-2-4-20(16-24)28(31)32/h1-16H.
What are the key properties of 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene?
1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene has a molecular weight of 625.25 g/mol, XLogP of 8.73, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenoxy)phosphoryl-(3-nitrophenoxy)phosphoryl]oxy-3-nitrobenzene is sourced from PubChem (CID 91090607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).