1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene

C44H22F12 — CID 172555386

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
SMILESFC(F)(F)c1cc(-c2cccc3cc4ccccc4c(-c4c5ccccc5cc5cccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c45)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C44H22F12/c45-41(46,47)29-17-27(18-30(21-29)42(48,49)50)35-13-5-9-25-15-23-7-1-3-11-33(23)39(37(25)35)40-34-12-4-2-8-24(34)16-26-10-6-14-36(38(26)40)28-19-31(43(51,52)53)22-32(20-28)44(54,55)56/h1-22H
InChIKeyJUQXVJUQBXADFV-UHFFFAOYSA-N
MW778.64 g/mol
LogP15.38
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene

1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene (PubChem CID 172555386) has the molecular formula C44H22F12 and a molecular weight of 778.64 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
PubChem CID172555386
Molecular FormulaC44H22F12
Molecular Weight778.64 g/mol
Exact Mass778.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene
SMILESFC(F)(F)c1cc(-c2cccc3cc4ccccc4c(-c4c5ccccc5cc5cccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c45)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C44H22F12/c45-41(46,47)29-17-27(18-30(21-29)42(48,49)50)35-13-5-9-25-15-23-7-1-3-11-33(23)39(37(25)35)40-34-12-4-2-8-24(34)16-26-10-6-14-36(38(26)40)28-19-31(43(51,52)53)22-32(20-28)44(54,55)56/h1-22H
InChIKeyJUQXVJUQBXADFV-UHFFFAOYSA-N
XLogP15.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.64
LogP ≤ 515.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene (CID 172555386) is 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene is FC(F)(F)c1cc(-c2cccc3cc4ccccc4c(-c4c5ccccc5cc5cccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)c45)c23)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene?
The InChIKey is JUQXVJUQBXADFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22F12/c45-41(46,47)29-17-27(18-30(21-29)42(48,49)50)35-13-5-9-25-15-23-7-1-3-11-33(23)39(37(25)35)40-34-12-4-2-8-24(34)16-26-10-6-14-36(38(26)40)28-19-31(43(51,52)53)22-32(20-28)44(54,55)56/h1-22H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene?
1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene has a molecular weight of 778.64 g/mol, XLogP of 15.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-9-[1-[3,5-bis(trifluoromethyl)phenyl]anthracen-9-yl]anthracene is sourced from PubChem (CID 172555386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).