5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane

C40H40F12 — CID 159004631

IUPAC5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane
SMILESCC.CC.FC(F)(F)c1cc2ccc1CCc1ccc(c(C(F)(F)F)c1)CC2.FC(F)(F)c1cc2ccc1CCc1ccc(cc1C(F)(F)F)CC2
InChIInChI=1S/2C18H14F6.2C2H6/c19-17(20,21)15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(10-12)18(22,23)24;19-17(20,21)15-9-11-1-2-12-4-6-14(8-7-13(15)5-3-11)16(10-12)18(22,23)24;2*1-2/h1-2,5-6,9-10H,3-4,7-8H2;3-6,9-10H,1-2,7-8H2;2*1-2H3
InChIKeyJRTOIQPMMJRJHK-UHFFFAOYSA-N
MW748.74 g/mol
LogP13.27
Rot. Bonds

About 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane

5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane (PubChem CID 159004631) has the molecular formula C40H40F12 and a molecular weight of 748.74 g/mol. Its IUPAC name is 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane.

Molecular Properties

Compound Name5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane
PubChem CID159004631
Molecular FormulaC40H40F12
Molecular Weight748.74 g/mol
Exact Mass748.29
IUPAC Name5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane
SMILESCC.CC.FC(F)(F)c1cc2ccc1CCc1ccc(c(C(F)(F)F)c1)CC2.FC(F)(F)c1cc2ccc1CCc1ccc(cc1C(F)(F)F)CC2
InChIInChI=1S/2C18H14F6.2C2H6/c19-17(20,21)15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(10-12)18(22,23)24;19-17(20,21)15-9-11-1-2-12-4-6-14(8-7-13(15)5-3-11)16(10-12)18(22,23)24;2*1-2/h1-2,5-6,9-10H,3-4,7-8H2;3-6,9-10H,1-2,7-8H2;2*1-2H3
InChIKeyJRTOIQPMMJRJHK-UHFFFAOYSA-N
XLogP13.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.74
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane?
The IUPAC name of 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane (CID 159004631) is 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane.
What is the SMILES notation for 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane?
The canonical SMILES for 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane is CC.CC.FC(F)(F)c1cc2ccc1CCc1ccc(c(C(F)(F)F)c1)CC2.FC(F)(F)c1cc2ccc1CCc1ccc(cc1C(F)(F)F)CC2.
What is the InChIKey of 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane?
The InChIKey is JRTOIQPMMJRJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F6.2C2H6/c19-17(20,21)15-9-11-1-5-13(15)8-4-12-2-6-14(7-3-11)16(10-12)18(22,23)24;19-17(20,21)15-9-11-1-2-12-4-6-14(8-7-13(15)5-3-11)16(10-12)18(22,23)24;2*1-2/h1-2,5-6,9-10H,3-4,7-8H2;3-6,9-10H,1-2,7-8H2;2*1-2H3.
What are the key properties of 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane?
5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane has a molecular weight of 748.74 g/mol, XLogP of 13.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;5,12-bis(trifluoromethyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene;ethane is sourced from PubChem (CID 159004631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).