2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene

C56H40Cl2F6N2O5 — CID 21280089

IUPAC2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2F)(c2ccc(C)cc2F)c2c([N+](=O)[O-])ccc(Oc3ccc([N+](=O)[O-])c(C(c4ccc(C)cc4F)(c4ccc(C)cc4F)c4ccc(C)cc4F)c3Cl)c2Cl)c(F)c1
InChIInChI=1S/C56H40Cl2F6N2O5/c1-29-7-13-35(41(59)23-29)55(36-14-8-30(2)24-42(36)60,37-15-9-31(3)25-43(37)61)51-47(65(67)68)19-21-49(53(51)57)71-50-22-20-48(66(69)70)52(54(50)58)56(38-16-10-32(4)26-44(38)62,39-17-11-33(5)27-45(39)63)40-18-12-34(6)28-46(40)64/h7-28H,1-6H3
InChIKeyABFYPAFWLCMEFB-UHFFFAOYSA-N
MW1005.84 g/mol
LogP16.05
Rot. Bonds12

About 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene

2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene (PubChem CID 21280089) has the molecular formula C56H40Cl2F6N2O5 and a molecular weight of 1005.84 g/mol. Its IUPAC name is 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene
PubChem CID21280089
Molecular FormulaC56H40Cl2F6N2O5
Molecular Weight1005.84 g/mol
Exact Mass1004.22
IUPAC Name2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene
SMILESCc1ccc(C(c2ccc(C)cc2F)(c2ccc(C)cc2F)c2c([N+](=O)[O-])ccc(Oc3ccc([N+](=O)[O-])c(C(c4ccc(C)cc4F)(c4ccc(C)cc4F)c4ccc(C)cc4F)c3Cl)c2Cl)c(F)c1
InChIInChI=1S/C56H40Cl2F6N2O5/c1-29-7-13-35(41(59)23-29)55(36-14-8-30(2)24-42(36)60,37-15-9-31(3)25-43(37)61)51-47(65(67)68)19-21-49(53(51)57)71-50-22-20-48(66(69)70)52(54(50)58)56(38-16-10-32(4)26-44(38)62,39-17-11-33(5)27-45(39)63)40-18-12-34(6)28-46(40)64/h7-28H,1-6H3
InChIKeyABFYPAFWLCMEFB-UHFFFAOYSA-N
XLogP16.05
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.84
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-bromo-2-chloro-1-(2-fluorophenoxy)-4-nitrobenzene
CID 170690088
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 61031147
1-[2-fluoro-6-(5-methyl-2-nitrophenoxy)phenyl]ethanone
CID 61030529
5-methyl-2-(5-methyl-2-nitrophenoxy)benzoic acid
CID 62516355
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
1-chloro-2-(2,4-dinitrophenoxy)-4-methylbenzene
CID 9111258
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene?
The IUPAC name of 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene (CID 21280089) is 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene.
What is the SMILES notation for 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene?
The canonical SMILES for 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene is Cc1ccc(C(c2ccc(C)cc2F)(c2ccc(C)cc2F)c2c([N+](=O)[O-])ccc(Oc3ccc([N+](=O)[O-])c(C(c4ccc(C)cc4F)(c4ccc(C)cc4F)c4ccc(C)cc4F)c3Cl)c2Cl)c(F)c1.
What is the InChIKey of 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene?
The InChIKey is ABFYPAFWLCMEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40Cl2F6N2O5/c1-29-7-13-35(41(59)23-29)55(36-14-8-30(2)24-42(36)60,37-15-9-31(3)25-43(37)61)51-47(65(67)68)19-21-49(53(51)57)71-50-22-20-48(66(69)70)52(54(50)58)56(38-16-10-32(4)26-44(38)62,39-17-11-33(5)27-45(39)63)40-18-12-34(6)28-46(40)64/h7-28H,1-6H3.
What are the key properties of 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene?
2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene has a molecular weight of 1005.84 g/mol, XLogP of 16.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-chloro-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]phenoxy]-4-nitro-3-[tris(2-fluoro-4-methylphenyl)methyl]benzene is sourced from PubChem (CID 21280089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).