1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene

C24H6F18 — CID 90327361

IUPAC1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2c(c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1c1cc(C(F)(F)F)c(C(F)(F)F)cc12
InChIInChI=1S/C24H6F18/c25-19(26,27)7-1-9-10-2-8(20(28,29)30)4-16(24(40,41)42)18(10)12-6-14(22(34,35)36)13(21(31,32)33)5-11(12)17(9)15(3-7)23(37,38)39/h1-6H
InChIKeyNDPTVVPGYYZXOH-UHFFFAOYSA-N
MW636.28 g/mol
LogP11.26
Rot. Bonds

About 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene

1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene (PubChem CID 90327361) has the molecular formula C24H6F18 and a molecular weight of 636.28 g/mol. Its IUPAC name is 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene.

Molecular Properties

Compound Name1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene
PubChem CID90327361
Molecular FormulaC24H6F18
Molecular Weight636.28 g/mol
Exact Mass636.02
IUPAC Name1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2c(c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1c1cc(C(F)(F)F)c(C(F)(F)F)cc12
InChIInChI=1S/C24H6F18/c25-19(26,27)7-1-9-10-2-8(20(28,29)30)4-16(24(40,41)42)18(10)12-6-14(22(34,35)36)13(21(31,32)33)5-11(12)17(9)15(3-7)23(37,38)39/h1-6H
InChIKeyNDPTVVPGYYZXOH-UHFFFAOYSA-N
XLogP11.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.28
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene?
The IUPAC name of 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene (CID 90327361) is 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene.
What is the SMILES notation for 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene?
The canonical SMILES for 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene is FC(F)(F)c1cc(C(F)(F)F)c2c(c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1c1cc(C(F)(F)F)c(C(F)(F)F)cc12.
What is the InChIKey of 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene?
The InChIKey is NDPTVVPGYYZXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6F18/c25-19(26,27)7-1-9-10-2-8(20(28,29)30)4-16(24(40,41)42)18(10)12-6-14(22(34,35)36)13(21(31,32)33)5-11(12)17(9)15(3-7)23(37,38)39/h1-6H.
What are the key properties of 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene?
1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene has a molecular weight of 636.28 g/mol, XLogP of 11.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8,10,11-hexakis(trifluoromethyl)triphenylene is sourced from PubChem (CID 90327361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).