1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene

C21H15Br3N3O9PS — CID 21420850

IUPAC1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene
SMILESCc1cc(Br)c(OP(=O)(Oc2c(Br)cc(C)cc2[N+](=O)[O-])Sc2c(Br)cc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C21H15Br3N3O9PS/c1-10-4-13(22)19(16(7-10)25(28)29)35-37(34,36-20-14(23)5-11(2)8-17(20)26(30)31)38-21-15(24)6-12(3)9-18(21)27(32)33/h4-9H,1-3H3
InChIKeyNXYMEPMWXYPZAH-UHFFFAOYSA-N
MW756.12 g/mol
LogP8.98
Rot. Bonds9

About 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene

1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene (PubChem CID 21420850) has the molecular formula C21H15Br3N3O9PS and a molecular weight of 756.12 g/mol. Its IUPAC name is 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene
PubChem CID21420850
Molecular FormulaC21H15Br3N3O9PS
Molecular Weight756.12 g/mol
Exact Mass752.78
IUPAC Name1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene
SMILESCc1cc(Br)c(OP(=O)(Oc2c(Br)cc(C)cc2[N+](=O)[O-])Sc2c(Br)cc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C21H15Br3N3O9PS/c1-10-4-13(22)19(16(7-10)25(28)29)35-37(34,36-20-14(23)5-11(2)8-17(20)26(30)31)38-21-15(24)6-12(3)9-18(21)27(32)33/h4-9H,1-3H3
InChIKeyNXYMEPMWXYPZAH-UHFFFAOYSA-N
XLogP8.98
TPSA164.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.12
LogP ≤ 58.98
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'}

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Related Compounds

1-bromo-2-methoxy-5-methyl-3-nitrobenzene;ethane
CID 166130552
1-bromo-5-methyl-3-nitro-2-(trifluoromethyl)benzene
CID 119001679
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
2-bromo-3-(3,5-dimethylphenoxy)-4,6-dinitrobenzoic acid
CID 141447544
5-bromo-2-(2,4-dimethyl-6-nitrophenoxy)-4-methylpyridine
CID 114870736
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
1-(2-bromo-4-methyl-6-nitrophenyl)-2-chloroethanone
CID 131404421
1-(2-bromo-4-methyl-6-nitrophenyl)-5-tert-butyltriazol-4-amine
CID 116813934
3-bromo-6-methyl-4-nitro-1-benzothiophene
CID 130805692
2-bromo-5-(2,4-dimethyl-6-nitrophenoxy)-1,3,4-thiadiazole
CID 64623238

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene?
The IUPAC name of 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene (CID 21420850) is 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene is Cc1cc(Br)c(OP(=O)(Oc2c(Br)cc(C)cc2[N+](=O)[O-])Sc2c(Br)cc(C)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene?
The InChIKey is NXYMEPMWXYPZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br3N3O9PS/c1-10-4-13(22)19(16(7-10)25(28)29)35-37(34,36-20-14(23)5-11(2)8-17(20)26(30)31)38-21-15(24)6-12(3)9-18(21)27(32)33/h4-9H,1-3H3.
What are the key properties of 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene?
1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene has a molecular weight of 756.12 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2-bromo-4-methyl-6-nitrophenoxy)-(2-bromo-4-methyl-6-nitrophenyl)sulfanylphosphoryl]oxy-5-methyl-3-nitrobenzene is sourced from PubChem (CID 21420850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).