1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene

C27H16F6N2O6 — CID 139816676

IUPAC1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc([N+](=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,21-5-1-3-7-23(21)40-19-13-9-17(10-14-19)34(36)37)22-6-2-4-8-24(22)41-20-15-11-18(12-16-20)35(38)39/h1-16H
InChIKeyNRPCMHYXAXPZRT-UHFFFAOYSA-N
MW578.42 g/mol
LogP8.50
Rot. Bonds8

About 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene

1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene (PubChem CID 139816676) has the molecular formula C27H16F6N2O6 and a molecular weight of 578.42 g/mol. Its IUPAC name is 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
PubChem CID139816676
Molecular FormulaC27H16F6N2O6
Molecular Weight578.42 g/mol
Exact Mass578.09
IUPAC Name1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc([N+](=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,21-5-1-3-7-23(21)40-19-13-9-17(10-14-19)34(36)37)22-6-2-4-8-24(22)41-20-15-11-18(12-16-20)35(38)39/h1-16H
InChIKeyNRPCMHYXAXPZRT-UHFFFAOYSA-N
XLogP8.50
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene?
The IUPAC name of 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene (CID 139816676) is 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene.
What is the SMILES notation for 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene?
The canonical SMILES for 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc([N+](=O)[O-])cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene?
The InChIKey is NRPCMHYXAXPZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O6/c28-26(29,30)25(27(31,32)33,21-5-1-3-7-23(21)40-19-13-9-17(10-14-19)34(36)37)22-6-2-4-8-24(22)41-20-15-11-18(12-16-20)35(38)39/h1-16H.
What are the key properties of 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene?
1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene has a molecular weight of 578.42 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1,1,3,3,3-hexafluoro-2-[2-(4-nitrophenoxy)phenyl]propan-2-yl]-2-(4-nitrophenoxy)benzene is sourced from PubChem (CID 139816676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).