1,3,5,7,9,11-hexakis(trifluoromethyl)perylene

C26H6F18 — CID 90327433

IUPAC1,3,5,7,9,11-hexakis(trifluoromethyl)perylene
SMILESFC(F)(F)c1cc2c(C(F)(F)F)cc(C(F)(F)F)c3c4cc(C(F)(F)F)cc5c(C(F)(F)F)cc(C(F)(F)F)c(c(c1)c23)c54
InChIInChI=1S/C26H6F18/c27-21(28,29)7-1-9-13(23(33,34)35)5-15(25(39,40)41)19-12-4-8(22(30,31)32)2-10-14(24(36,37)38)6-16(26(42,43)44)20(18(10)12)11(3-7)17(9)19/h1-6H
InChIKeyODNBLSMMNLKBML-UHFFFAOYSA-N
MW660.30 g/mol
LogP11.85
Rot. Bonds

About 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene

1,3,5,7,9,11-hexakis(trifluoromethyl)perylene (PubChem CID 90327433) has the molecular formula C26H6F18 and a molecular weight of 660.30 g/mol. Its IUPAC name is 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene.

Molecular Properties

Compound Name1,3,5,7,9,11-hexakis(trifluoromethyl)perylene
PubChem CID90327433
Molecular FormulaC26H6F18
Molecular Weight660.30 g/mol
Exact Mass660.02
IUPAC Name1,3,5,7,9,11-hexakis(trifluoromethyl)perylene
SMILESFC(F)(F)c1cc2c(C(F)(F)F)cc(C(F)(F)F)c3c4cc(C(F)(F)F)cc5c(C(F)(F)F)cc(C(F)(F)F)c(c(c1)c23)c54
InChIInChI=1S/C26H6F18/c27-21(28,29)7-1-9-13(23(33,34)35)5-15(25(39,40)41)19-12-4-8(22(30,31)32)2-10-14(24(36,37)38)6-16(26(42,43)44)20(18(10)12)11(3-7)17(9)19/h1-6H
InChIKeyODNBLSMMNLKBML-UHFFFAOYSA-N
XLogP11.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.30
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene
CID 90327361
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
4-[2,4,6-tris(trifluoromethyl)phenyl]-N,N-bis[4-[2,4,6-tris(trifluoromethyl)phenyl]phenyl]aniline
CID 59711273
magnesium bis(tetrakis[2,4,6-tris(trifluoromethyl)phenyl]boranuide)
CID 87709525
4,10-dimethyl-2,8-bis(trifluoromethyl)perylene
CID 88869821
5,7-bis(trifluoromethyl)quinazoline
CID 175829219
S-[2,4,6-tris(trifluoromethyl)phenyl]thiohydroxylamine
CID 129295053
2-fluorosulfonyloxy-1-methyl-3,5-bis(trifluoromethyl)benzene
CID 118654442
6,8-bis(trifluoromethyl)quinazolin-4-amine
CID 175992502
5,7-bis(trifluoromethyl)-1H-quinazoline-2,4-dione
CID 166453206
1,5-bis[2,5-bis(trifluoromethyl)phenyl]-2,4-bis(trifluoromethyl)benzene
CID 161467485
2-(trifluoromethyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1,3,5,7(16),8,10(15),11,13,17,19-decaene
CID 102308946

Frequently Asked Questions

What is the IUPAC name of 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene?
The IUPAC name of 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene (CID 90327433) is 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene.
What is the SMILES notation for 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene?
The canonical SMILES for 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene is FC(F)(F)c1cc2c(C(F)(F)F)cc(C(F)(F)F)c3c4cc(C(F)(F)F)cc5c(C(F)(F)F)cc(C(F)(F)F)c(c(c1)c23)c54.
What is the InChIKey of 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene?
The InChIKey is ODNBLSMMNLKBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H6F18/c27-21(28,29)7-1-9-13(23(33,34)35)5-15(25(39,40)41)19-12-4-8(22(30,31)32)2-10-14(24(36,37)38)6-16(26(42,43)44)20(18(10)12)11(3-7)17(9)19/h1-6H.
What are the key properties of 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene?
1,3,5,7,9,11-hexakis(trifluoromethyl)perylene has a molecular weight of 660.30 g/mol, XLogP of 11.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7,9,11-hexakis(trifluoromethyl)perylene is sourced from PubChem (CID 90327433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).