1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene

C28H6F16O — CID 87428315

IUPAC1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1c(F)c(F)c(-c2c3cc(F)ccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F
InChIInChI=1S/C28H6F16O/c1-45-27-25(40)19(34)13(20(35)26(27)41)9-7-4-5(29)2-3-6(7)8(10-11(9)16(31)24(39)23(38)15(10)30)12-17(32)21(36)14(28(42,43)44)22(37)18(12)33/h2-4H,1H3
InChIKeyCSNSIYHJNIJVRT-UHFFFAOYSA-N
MW662.32 g/mol
LogP10.16
Rot. Bonds3

About 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene

1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (PubChem CID 87428315) has the molecular formula C28H6F16O and a molecular weight of 662.32 g/mol. Its IUPAC name is 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

Compound Name1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
PubChem CID87428315
Molecular FormulaC28H6F16O
Molecular Weight662.32 g/mol
Exact Mass662.02
IUPAC Name1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene
SMILESCOc1c(F)c(F)c(-c2c3cc(F)ccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F
InChIInChI=1S/C28H6F16O/c1-45-27-25(40)19(34)13(20(35)26(27)41)9-7-4-5(29)2-3-6(7)8(10-11(9)16(31)24(39)23(38)15(10)30)12-17(32)21(36)14(28(42,43)44)22(37)18(12)33/h2-4H,1H3
InChIKeyCSNSIYHJNIJVRT-UHFFFAOYSA-N
XLogP10.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.32
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The IUPAC name of 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene (CID 87428315) is 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene.
What is the SMILES notation for 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The canonical SMILES for 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is COc1c(F)c(F)c(-c2c3cc(F)ccc3c(-c3c(F)c(F)c(C(F)(F)F)c(F)c3F)c3c(F)c(F)c(F)c(F)c23)c(F)c1F.
What is the InChIKey of 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
The InChIKey is CSNSIYHJNIJVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H6F16O/c1-45-27-25(40)19(34)13(20(35)26(27)41)9-7-4-5(29)2-3-6(7)8(10-11(9)16(31)24(39)23(38)15(10)30)12-17(32)21(36)14(28(42,43)44)22(37)18(12)33/h2-4H,1H3.
What are the key properties of 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene?
1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene has a molecular weight of 662.32 g/mol, XLogP of 10.16, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6-pentafluoro-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-9-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 87428315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).