1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene

C24H18F8 — CID 90345716

IUPAC1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
SMILESCC(C)(C)C#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#CC(C)(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H18F8/c1-23(2,3)9-7-11-15(25)19(29)13(20(30)16(11)26)14-21(31)17(27)12(18(28)22(14)32)8-10-24(4,5)6/h1-6H3
InChIKeyKQSLMGKEUUPWQL-UHFFFAOYSA-N
MW458.39 g/mol
LogP7.26
Rot. Bonds1

About 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene

1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene (PubChem CID 90345716) has the molecular formula C24H18F8 and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
PubChem CID90345716
Molecular FormulaC24H18F8
Molecular Weight458.39 g/mol
Exact Mass458.13
IUPAC Name1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene
SMILESCC(C)(C)C#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#CC(C)(C)C)c(F)c2F)c(F)c1F
InChIInChI=1S/C24H18F8/c1-23(2,3)9-7-11-15(25)19(29)13(20(30)16(11)26)14-21(31)17(27)12(18(28)22(14)32)8-10-24(4,5)6/h1-6H3
InChIKeyKQSLMGKEUUPWQL-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene (CID 90345716) is 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene is CC(C)(C)C#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#CC(C)(C)C)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene?
The InChIKey is KQSLMGKEUUPWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8/c1-23(2,3)9-7-11-15(25)19(29)13(20(30)16(11)26)14-21(31)17(27)12(18(28)22(14)32)8-10-24(4,5)6/h1-6H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene?
1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene has a molecular weight of 458.39 g/mol, XLogP of 7.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)-4-[4-(3,3-dimethylbut-1-ynyl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorobenzene is sourced from PubChem (CID 90345716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).