1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene

C24H10F8 — CID 139058258

IUPAC1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.Fc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C14H10.C10F8/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h1-10H;
InChIKeyIRROQYMTHMQSSE-UHFFFAOYSA-N
MW450.33 g/mol
LogP7.04
Rot. Bonds

About 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene

1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene (PubChem CID 139058258) has the molecular formula C24H10F8 and a molecular weight of 450.33 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
PubChem CID139058258
Molecular FormulaC24H10F8
Molecular Weight450.33 g/mol
Exact Mass450.07
IUPAC Name1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene
SMILESC(#Cc1ccccc1)c1ccccc1.Fc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F
InChIInChI=1S/C14H10.C10F8/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h1-10H;
InChIKeyIRROQYMTHMQSSE-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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2-phenylethynylbenzene;sulfur dioxide
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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene?
The IUPAC name of 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene (CID 139058258) is 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene is C(#Cc1ccccc1)c1ccccc1.Fc1c(F)c(F)c2c(F)c(F)c(F)c(F)c2c1F.
What is the InChIKey of 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene?
The InChIKey is IRROQYMTHMQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C10F8/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h1-10H;.
What are the key properties of 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene?
1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene has a molecular weight of 450.33 g/mol, XLogP of 7.04, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7,8-octafluoronaphthalene;2-phenylethynylbenzene is sourced from PubChem (CID 139058258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).