3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene

C20H6F12N2 — CID 58898718

IUPAC3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2c3c4c(C(F)(F)F)cc(C(F)(F)F)cc4n4ccn(c2c1)c34
InChIInChI=1S/C20H6F12N2/c21-17(22,23)7-3-9(19(27,28)29)13-11(5-7)33-1-2-34-12-6-8(18(24,25)26)4-10(20(30,31)32)14(12)15(13)16(33)34/h1-6H
InChIKeyISQANCFWSLZUDW-UHFFFAOYSA-N
MW502.26 g/mol
LogP8.01
Rot. Bonds

About 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene

3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene (PubChem CID 58898718) has the molecular formula C20H6F12N2 and a molecular weight of 502.26 g/mol. Its IUPAC name is 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene.

Molecular Properties

Compound Name3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene
PubChem CID58898718
Molecular FormulaC20H6F12N2
Molecular Weight502.26 g/mol
Exact Mass502.03
IUPAC Name3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene
SMILESFC(F)(F)c1cc(C(F)(F)F)c2c3c4c(C(F)(F)F)cc(C(F)(F)F)cc4n4ccn(c2c1)c34
InChIInChI=1S/C20H6F12N2/c21-17(22,23)7-3-9(19(27,28)29)13-11(5-7)33-1-2-34-12-6-8(18(24,25)26)4-10(20(30,31)32)14(12)15(13)16(33)34/h1-6H
InChIKeyISQANCFWSLZUDW-UHFFFAOYSA-N
XLogP8.01
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.26
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene 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 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene?
The IUPAC name of 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene (CID 58898718) is 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene.
What is the SMILES notation for 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene?
The canonical SMILES for 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene is FC(F)(F)c1cc(C(F)(F)F)c2c3c4c(C(F)(F)F)cc(C(F)(F)F)cc4n4ccn(c2c1)c34.
What is the InChIKey of 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene?
The InChIKey is ISQANCFWSLZUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H6F12N2/c21-17(22,23)7-3-9(19(27,28)29)13-11(5-7)33-1-2-34-12-6-8(18(24,25)26)4-10(20(30,31)32)14(12)15(13)16(33)34/h1-6H.
What are the key properties of 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene?
3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene has a molecular weight of 502.26 g/mol, XLogP of 8.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,14,16-tetrakis(trifluoromethyl)-8,11-diazapentacyclo[9.6.1.02,7.08,18.012,17]octadeca-1(18),2,4,6,9,12,14,16-octaene is sourced from PubChem (CID 58898718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).