4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene

C22H2F18N6 — CID 59650545

IUPAC4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
SMILESFC(F)(F)c1cc2nc3c4nc(C(F)(F)F)c(C(F)(F)F)nc4c4nc(C(F)(F)F)c(C(F)(F)F)nc4c3nc2cc1C(F)(F)F
InChIInChI=1S/C22H2F18N6/c23-17(24,25)3-1-5-6(2-4(3)18(26,27)28)42-8-7(41-5)9-11(45-15(21(35,36)37)13(43-9)19(29,30)31)12-10(8)44-14(20(32,33)34)16(46-12)22(38,39)40/h1-2H
InChIKeyAESKEUDBLRLDTL-UHFFFAOYSA-N
MW692.26 g/mol
LogP8.78
Rot. Bonds

About 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene

4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene (PubChem CID 59650545) has the molecular formula C22H2F18N6 and a molecular weight of 692.26 g/mol. Its IUPAC name is 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene.

Molecular Properties

Compound Name4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
PubChem CID59650545
Molecular FormulaC22H2F18N6
Molecular Weight692.26 g/mol
Exact Mass692.01
IUPAC Name4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene
SMILESFC(F)(F)c1cc2nc3c4nc(C(F)(F)F)c(C(F)(F)F)nc4c4nc(C(F)(F)F)c(C(F)(F)F)nc4c3nc2cc1C(F)(F)F
InChIInChI=1S/C22H2F18N6/c23-17(24,25)3-1-5-6(2-4(3)18(26,27)28)42-8-7(41-5)9-11(45-15(21(35,36)37)13(43-9)19(29,30)31)12-10(8)44-14(20(32,33)34)16(46-12)22(38,39)40/h1-2H
InChIKeyAESKEUDBLRLDTL-UHFFFAOYSA-N
XLogP8.78
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.26
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene with MolForge

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

Launch Full Analysis

Related Compounds

6,7,16,17,26,27-hexakis(trifluoromethyl)-3,5,8,10,13,15,18,20,23,25,28,30-dodecazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2(11),3,5,7,9,12(21),13,15,17,19,23,25,27,29-pentadecaene
CID 58084879
3-chloro-2,8-bis(trifluoromethyl)quinoline
CID 22730365
2,6-ditert-butyl-3-(trifluoromethyl)quinoxaline
CID 134415080
4,5,19-trimethyl-10,11-diphenoxy-18-(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8(13),9,11,14,16(21),17,19-undecaene
CID 118667679
14,15-diisocyano-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 58084832
3,4,6-trichloro-2-(trifluoromethyl)pyridine
CID 171506095
5-fluoro-2,3-bis(trifluoromethyl)pyridine
CID 133094693
2,3-bis(trifluoromethyl)tetracene
CID 22151700
4-ethyl-2,8-bis(trifluoromethyl)quinoline
CID 88573891
13,14,15,16-tetrafluoro-6,7,22,23-tetrakis(trifluoromethyl)-3,5,8,10,19,21,24,26-octazahexacyclo[16.8.0.02,11.04,9.012,17.020,25]hexacosa-1(18),2(11),3,5,7,9,12(17),13,15,19,21,23,25-tridecaene
CID 58084934
2,6-dichloro-5-(trifluoromethyl)-1,3-benzoxazole
CID 134297312
[6,7-dichloro-3-(trifluoromethyl)quinoxalin-2-yl]hydrazine
CID 3410226

Frequently Asked Questions

What is the IUPAC name of 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
The IUPAC name of 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene (CID 59650545) is 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene.
What is the SMILES notation for 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
The canonical SMILES for 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene is FC(F)(F)c1cc2nc3c4nc(C(F)(F)F)c(C(F)(F)F)nc4c4nc(C(F)(F)F)c(C(F)(F)F)nc4c3nc2cc1C(F)(F)F.
What is the InChIKey of 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
The InChIKey is AESKEUDBLRLDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2F18N6/c23-17(24,25)3-1-5-6(2-4(3)18(26,27)28)42-8-7(41-5)9-11(45-15(21(35,36)37)13(43-9)19(29,30)31)12-10(8)44-14(20(32,33)34)16(46-12)22(38,39)40/h1-2H.
What are the key properties of 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene?
4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene has a molecular weight of 692.26 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,10,11,18,19-hexakis(trifluoromethyl)-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),3,5,8(13),9,11,14,16(21),17,19-undecaene is sourced from PubChem (CID 59650545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).