2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile

C28H10Cl2F6N4O5 — CID 88626960

IUPAC2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(Cl)c(Oc2cc(-c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c(C#N)c2Cl)cc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C28H10Cl2F6N4O5/c29-23-19(11-37)25(39(41)42)17(13-1-5-15(6-2-13)27(31,32)33)9-21(23)45-22-10-18(26(40(43)44)20(12-38)24(22)30)14-3-7-16(8-4-14)28(34,35)36/h1-10H
InChIKeyQLRVHOPKZYFRCA-UHFFFAOYSA-N
MW667.31 g/mol
LogP9.72
Rot. Bonds6

About 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile

2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile (PubChem CID 88626960) has the molecular formula C28H10Cl2F6N4O5 and a molecular weight of 667.31 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile
PubChem CID88626960
Molecular FormulaC28H10Cl2F6N4O5
Molecular Weight667.31 g/mol
Exact Mass665.99
IUPAC Name2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile
SMILESN#Cc1c(Cl)c(Oc2cc(-c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c(C#N)c2Cl)cc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C28H10Cl2F6N4O5/c29-23-19(11-37)25(39(41)42)17(13-1-5-15(6-2-13)27(31,32)33)9-21(23)45-22-10-18(26(40(43)44)20(12-38)24(22)30)14-3-7-16(8-4-14)28(34,35)36/h1-10H
InChIKeyQLRVHOPKZYFRCA-UHFFFAOYSA-N
XLogP9.72
TPSA143.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.31
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The IUPAC name of 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile (CID 88626960) is 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile.
What is the SMILES notation for 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The canonical SMILES for 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile is N#Cc1c(Cl)c(Oc2cc(-c3ccc(C(F)(F)F)cc3)c([N+](=O)[O-])c(C#N)c2Cl)cc(-c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile?
The InChIKey is QLRVHOPKZYFRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10Cl2F6N4O5/c29-23-19(11-37)25(39(41)42)17(13-1-5-15(6-2-13)27(31,32)33)9-21(23)45-22-10-18(26(40(43)44)20(12-38)24(22)30)14-3-7-16(8-4-14)28(34,35)36/h1-10H.
What are the key properties of 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile?
2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile has a molecular weight of 667.31 g/mol, XLogP of 9.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-chloro-3-cyano-4-nitro-5-[4-(trifluoromethyl)phenyl]phenoxy]-6-nitro-5-[4-(trifluoromethyl)phenyl]benzonitrile is sourced from PubChem (CID 88626960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).