9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene

C30H9F17 — CID 166974251

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

9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene (PubChem CID 166974251) has the molecular formula C30H9F17 and a molecular weight of 692.37 g/mol. Its IUPAC name is 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene.

Molecular Properties

• Compound Name: 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene
• PubChem CID: 166974251
• Molecular Formula: C30H9F17
• Molecular Weight: 692.37 g/mol
• Exact Mass: 692.04
• IUPAC Name: 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene
• SMILES: Cc1cc(-c2c3c(F)c(F)c(F)c(F)c3c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c23)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H9F17/c1-8-2-9(4-11(3-8)28(39,40)41)14-16-18(22(33)26(37)24(35)20(16)31)15(19-17(14)21(32)25(36)27(38)23(19)34)10-5-12(29(42,43)44)7-13(6-10)30(45,46)47/h2-7H,1H3
• InChIKey: HNGBSVRAUIKJKP-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.37
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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'}

Frequently Asked Questions

What is the IUPAC name of 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene?

The IUPAC name of 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene (CID 166974251) is 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene.

What is the SMILES notation for 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene?

The canonical SMILES for 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene is Cc1cc(-c2c3c(F)c(F)c(F)c(F)c3c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3c(F)c(F)c(F)c(F)c23)cc(C(F)(F)F)c1.

What is the InChIKey of 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene?

The InChIKey is HNGBSVRAUIKJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H9F17/c1-8-2-9(4-11(3-8)28(39,40)41)14-16-18(22(33)26(37)24(35)20(16)31)15(19-17(14)21(32)25(36)27(38)23(19)34)10-5-12(29(42,43)44)7-13(6-10)30(45,46)47/h2-7H,1H3.

What are the key properties of 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene?

9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene has a molecular weight of 692.37 g/mol, XLogP of 11.80, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3,5-bis(trifluoromethyl)phenyl]-1,2,3,4,5,6,7,8-octafluoro-10-[3-methyl-5-(trifluoromethyl)phenyl]anthracene is sourced from PubChem (CID 166974251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).