1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene

C24H2F15NO2 — CID 139110937

IUPAC1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
SMILESO=[N+]([O-])c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H2F15NO2/c25-9-6(10(26)16(32)21(37)15(9)31)3-1-4(7-11(27)17(33)22(38)18(34)12(7)28)24(40(41)42)5(2-3)8-13(29)19(35)23(39)20(36)14(8)30/h1-2H
InChIKeySZNWTLOAGCTQPU-UHFFFAOYSA-N
MW621.25 g/mol
LogP8.68
Rot. Bonds4

About 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene

1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene (PubChem CID 139110937) has the molecular formula C24H2F15NO2 and a molecular weight of 621.25 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
PubChem CID139110937
Molecular FormulaC24H2F15NO2
Molecular Weight621.25 g/mol
Exact Mass620.98
IUPAC Name1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene
SMILESO=[N+]([O-])c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C24H2F15NO2/c25-9-6(10(26)16(32)21(37)15(9)31)3-1-4(7-11(27)17(33)22(38)18(34)12(7)28)24(40(41)42)5(2-3)8-13(29)19(35)23(39)20(36)14(8)30/h1-2H
InChIKeySZNWTLOAGCTQPU-UHFFFAOYSA-N
XLogP8.68
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.25
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3-(4-methylphenyl)-6-nitrobenzene
CID 125484736
3,6-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 175575752
3,5-difluoro-2-nitro-4-(2,3,4,5,6-pentafluorophenyl)phenol
CID 169031222
1-(2,5-difluoro-4-nitrophenyl)-2,3,4,5,6-pentafluorobenzene
CID 118815275
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
1,2,3,4,5-pentafluoro-6-(2-fluoro-3-nitrophenyl)benzene
CID 134617355
4-methyl-3-nitro-5-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 133086486
2,4-dibromo-1,5-difluoro-3-nitrobenzene
CID 56973647
2,3,5,6-tetrafluoro-4-(4-nitrophenyl)benzaldehyde
CID 102030733
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
1,2,4-trifluoro-5-methyl-3-nitrobenzene
CID 23616418

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene (CID 139110937) is 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene is O=[N+]([O-])c1c(-c2c(F)c(F)c(F)c(F)c2F)cc(-c2c(F)c(F)c(F)c(F)c2F)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
The InChIKey is SZNWTLOAGCTQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H2F15NO2/c25-9-6(10(26)16(32)21(37)15(9)31)3-1-4(7-11(27)17(33)22(38)18(34)12(7)28)24(40(41)42)5(2-3)8-13(29)19(35)23(39)20(36)14(8)30/h1-2H.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene?
1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene has a molecular weight of 621.25 g/mol, XLogP of 8.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[4-nitro-3,5-bis(2,3,4,5,6-pentafluorophenyl)phenyl]benzene is sourced from PubChem (CID 139110937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).