1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene

C30H12F3N3O6 — CID 71417763

IUPAC1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
SMILESO=[N+]([O-])c1ccc(C#Cc2c(F)c(C#Cc3ccc([N+](=O)[O-])cc3)c(F)c(C#Cc3ccc([N+](=O)[O-])cc3)c2F)cc1
InChIInChI=1S/C30H12F3N3O6/c31-28-25(16-7-19-1-10-22(11-2-19)34(37)38)29(32)27(18-9-21-5-14-24(15-6-21)36(41)42)30(33)26(28)17-8-20-3-12-23(13-4-20)35(39)40/h1-6,10-15H
InChIKeyRGWZFDFRMLIFOS-UHFFFAOYSA-N
MW567.44 g/mol
LogP6.03
Rot. Bonds3

About 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene

1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene (PubChem CID 71417763) has the molecular formula C30H12F3N3O6 and a molecular weight of 567.44 g/mol. Its IUPAC name is 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
PubChem CID71417763
Molecular FormulaC30H12F3N3O6
Molecular Weight567.44 g/mol
Exact Mass567.07
IUPAC Name1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene
SMILESO=[N+]([O-])c1ccc(C#Cc2c(F)c(C#Cc3ccc([N+](=O)[O-])cc3)c(F)c(C#Cc3ccc([N+](=O)[O-])cc3)c2F)cc1
InChIInChI=1S/C30H12F3N3O6/c31-28-25(16-7-19-1-10-22(11-2-19)34(37)38)29(32)27(18-9-21-5-14-24(15-6-21)36(41)42)30(33)26(28)17-8-20-3-12-23(13-4-20)35(39)40/h1-6,10-15H
InChIKeyRGWZFDFRMLIFOS-UHFFFAOYSA-N
XLogP6.03
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.44
LogP ≤ 56.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
4-[2-(4-nitrophenyl)ethynyl]benzenethiol
CID 19375267
4-[2-[3-nitro-4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 86042730
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
[4-[2-(4-nitrophenyl)ethynyl]-N-(sulfanylmethyl)anilino]methanethiol
CID 139128225
sodium;azane;4-nitrophenolate
CID 174872097
1-(18F)fluoro-4-nitrobenzene;methane
CID 157351409
1-[2-(tert-butyldisulfanyl)ethynyl]-4-nitrobenzene
CID 154630230
bis[3-[2-(4-nitrophenyl)ethynyl]phenyl]methanone
CID 4517949
N,N-dimethyl-4-[2-[3-[2-(4-nitrophenyl)ethynyl]cyclobuta-1,3-dien-1-yl]ethynyl]aniline
CID 102104003

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene?
The IUPAC name of 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene (CID 71417763) is 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene.
What is the SMILES notation for 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene?
The canonical SMILES for 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene is O=[N+]([O-])c1ccc(C#Cc2c(F)c(C#Cc3ccc([N+](=O)[O-])cc3)c(F)c(C#Cc3ccc([N+](=O)[O-])cc3)c2F)cc1.
What is the InChIKey of 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene?
The InChIKey is RGWZFDFRMLIFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12F3N3O6/c31-28-25(16-7-19-1-10-22(11-2-19)34(37)38)29(32)27(18-9-21-5-14-24(15-6-21)36(41)42)30(33)26(28)17-8-20-3-12-23(13-4-20)35(39)40/h1-6,10-15H.
What are the key properties of 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene?
1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene has a molecular weight of 567.44 g/mol, XLogP of 6.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trifluoro-2,4,6-tris[2-(4-nitrophenyl)ethynyl]benzene is sourced from PubChem (CID 71417763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).