1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene

C57H37ClF9N3O12P2 — CID 159045288

IUPAC1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene
SMILESO=P(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C32H19F6N2O7P.C18H15O3P.C7H3ClF3NO2/c33-31(34,35)27-18-20(39(41)42)6-16-29(27)46-22-8-12-25(13-9-22)48(45,24-4-2-1-3-5-24)26-14-10-23(11-15-26)47-30-17-7-21(40(43)44)19-28(30)32(36,37)38;19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-19H;1-13,19-20H;1-3H
InChIKeyJWOORSGJGIFWEX-UHFFFAOYSA-N
MW1224.31 g/mol
LogP14.77
Rot. Bonds13

About 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene

1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene (PubChem CID 159045288) has the molecular formula C57H37ClF9N3O12P2 and a molecular weight of 1224.31 g/mol. Its IUPAC name is 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene
PubChem CID159045288
Molecular FormulaC57H37ClF9N3O12P2
Molecular Weight1224.31 g/mol
Exact Mass1223.14
IUPAC Name1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene
SMILESO=P(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C32H19F6N2O7P.C18H15O3P.C7H3ClF3NO2/c33-31(34,35)27-18-20(39(41)42)6-16-29(27)46-22-8-12-25(13-9-22)48(45,24-4-2-1-3-5-24)26-14-10-23(11-15-26)47-30-17-7-21(40(43)44)19-28(30)32(36,37)38;19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-19H;1-13,19-20H;1-3H
InChIKeyJWOORSGJGIFWEX-UHFFFAOYSA-N
XLogP14.77
TPSA222.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001224.31
LogP ≤ 514.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene with MolForge

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Related Compounds

4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
CID 20750494
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
N-[4-(4-nitrophenoxy)-3-(trifluoromethyl)phenyl]carbamate
CID 69143330
3-[4-nitro-2-(trifluoromethyl)phenoxy]benzoate
CID 6923587
1-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]sulfonylpiperidine
CID 99771193
4-[4-nitro-2-(trifluoromethyl)phenoxy]-N-[3-nitro-5-(trifluoromethyl)phenyl]benzamide
CID 176915777
2-(1H-benzimidazol-2-yl)-3-[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]prop-2-enenitrile
CID 5083643
methane;4-nitrobenzene-1,2-dicarbonitrile;4-phenylphenol;4-(4-phenylphenoxy)benzene-1,2-dicarbonitrile
CID 160767695
(2-chloro-4-nitrophenyl) phenyl hydrogen phosphate
CID 141057225
2-(4-chlorophenoxy)-5-nitrophenol
CID 150663089
N-[2-methyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-4-nitrobenzamide
CID 176915775

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene (CID 159045288) is 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene is O=P(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1.O=[N+]([O-])c1ccc(Cl)c(C(F)(F)F)c1.O=[N+]([O-])c1ccc(Oc2ccc(P(=O)(c3ccccc3)c3ccc(Oc4ccc([N+](=O)[O-])cc4C(F)(F)F)cc3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene?
The InChIKey is JWOORSGJGIFWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19F6N2O7P.C18H15O3P.C7H3ClF3NO2/c33-31(34,35)27-18-20(39(41)42)6-16-29(27)46-22-8-12-25(13-9-22)48(45,24-4-2-1-3-5-24)26-14-10-23(11-15-26)47-30-17-7-21(40(43)44)19-28(30)32(36,37)38;19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18;8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-19H;1-13,19-20H;1-3H.
What are the key properties of 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene?
1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene has a molecular weight of 1224.31 g/mol, XLogP of 14.77, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-nitro-2-(trifluoromethyl)benzene;4-[(4-hydroxyphenyl)-phenylphosphoryl]phenol;4-nitro-1-[4-[[4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-phenylphosphoryl]phenoxy]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 159045288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).