1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene

C36H22F8 — CID 90741952

IUPAC1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene
SMILESCc1cc(C)c(C#Cc2c3c(F)c(F)c(F)c(F)c3c(C#Cc3c(C)cc(C)cc3C)c3c(F)c(F)c(F)c(F)c23)c(C)c1
InChIInChI=1S/C36H22F8/c1-15-11-17(3)21(18(4)12-15)7-9-23-25-27(31(39)35(43)33(41)29(25)37)24(10-8-22-19(5)13-16(2)14-20(22)6)28-26(23)30(38)34(42)36(44)32(28)40/h11-14H,1-6H3
InChIKeyYYIVDNHHWCQYCH-UHFFFAOYSA-N
MW606.56 g/mol
LogP9.76
Rot. Bonds

About 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene

1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene (PubChem CID 90741952) has the molecular formula C36H22F8 and a molecular weight of 606.56 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene.

Molecular Properties

Compound Name1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene
PubChem CID90741952
Molecular FormulaC36H22F8
Molecular Weight606.56 g/mol
Exact Mass606.16
IUPAC Name1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene
SMILESCc1cc(C)c(C#Cc2c3c(F)c(F)c(F)c(F)c3c(C#Cc3c(C)cc(C)cc3C)c3c(F)c(F)c(F)c(F)c23)c(C)c1
InChIInChI=1S/C36H22F8/c1-15-11-17(3)21(18(4)12-15)7-9-23-25-27(31(39)35(43)33(41)29(25)37)24(10-8-22-19(5)13-16(2)14-20(22)6)28-26(23)30(38)34(42)36(44)32(28)40/h11-14H,1-6H3
InChIKeyYYIVDNHHWCQYCH-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 59.76
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene?
The IUPAC name of 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene (CID 90741952) is 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene.
What is the SMILES notation for 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene?
The canonical SMILES for 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene is Cc1cc(C)c(C#Cc2c3c(F)c(F)c(F)c(F)c3c(C#Cc3c(C)cc(C)cc3C)c3c(F)c(F)c(F)c(F)c23)c(C)c1.
What is the InChIKey of 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene?
The InChIKey is YYIVDNHHWCQYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22F8/c1-15-11-17(3)21(18(4)12-15)7-9-23-25-27(31(39)35(43)33(41)29(25)37)24(10-8-22-19(5)13-16(2)14-20(22)6)28-26(23)30(38)34(42)36(44)32(28)40/h11-14H,1-6H3.
What are the key properties of 1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene?
1,2,3,4,5,6,7,8-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene has a molecular weight of 606.56 g/mol, XLogP of 9.76, 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-octafluoro-9,10-bis[2-(2,4,6-trimethylphenyl)ethynyl]anthracene is sourced from PubChem (CID 90741952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).