18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene

C45H41F4N3 — CID 164527810

IUPAC18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2c1)c34)C1CC2CC(CC7C2)C1)C(F)(F)c1ccccc1C5(F)F
InChIInChI=1S/C45H41F4N3/c1-42(2,3)25-16-27-26(31(17-25)43(4,5)6)18-28-35-32(20-51-41-38(35)44(46,47)29-9-7-8-10-30(29)45(41,48)49)52-33-19-50-39-24-14-21-11-22(15-24)13-23(12-21)34(39)37(33)36(27)40(28)52/h7-10,16-24H,11-15H2,1-6H3
InChIKeyWQHSZLHYXMWKFM-UHFFFAOYSA-N
MW699.84 g/mol
LogP12.36
Rot. Bonds

About 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene

18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene (PubChem CID 164527810) has the molecular formula C45H41F4N3 and a molecular weight of 699.84 g/mol. Its IUPAC name is 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene.

Molecular Properties

Compound Name18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene
PubChem CID164527810
Molecular FormulaC45H41F4N3
Molecular Weight699.84 g/mol
Exact Mass699.32
IUPAC Name18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene
SMILESCC(C)(C)c1cc(C(C)(C)C)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2c1)c34)C1CC2CC(CC7C2)C1)C(F)(F)c1ccccc1C5(F)F
InChIInChI=1S/C45H41F4N3/c1-42(2,3)25-16-27-26(31(17-25)43(4,5)6)18-28-35-32(20-51-41-38(35)44(46,47)29-9-7-8-10-30(29)45(41,48)49)52-33-19-50-39-24-14-21-11-22(15-24)13-23(12-21)34(39)37(33)36(27)40(28)52/h7-10,16-24H,11-15H2,1-6H3
InChIKeyWQHSZLHYXMWKFM-UHFFFAOYSA-N
XLogP12.36
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene?
The IUPAC name of 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene (CID 164527810) is 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene.
What is the SMILES notation for 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene?
The canonical SMILES for 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene is CC(C)(C)c1cc(C(C)(C)C)c2cc3c4c5c(ncc4n4c6cnc7c(c6c(c2c1)c34)C1CC2CC(CC7C2)C1)C(F)(F)c1ccccc1C5(F)F.
What is the InChIKey of 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene?
The InChIKey is WQHSZLHYXMWKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41F4N3/c1-42(2,3)25-16-27-26(31(17-25)43(4,5)6)18-28-35-32(20-51-41-38(35)44(46,47)29-9-7-8-10-30(29)45(41,48)49)52-33-19-50-39-24-14-21-11-22(15-24)13-23(12-21)34(39)37(33)36(27)40(28)52/h7-10,16-24H,11-15H2,1-6H3.
What are the key properties of 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene?
18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene has a molecular weight of 699.84 g/mol, XLogP of 12.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,20-ditert-butyl-26,26,33,33-tetrafluoro-1,4,35-triazaundecacyclo[21.14.1.16,10.18,12.02,14.05,13.015,38.016,21.024,37.025,34.027,32]tetraconta-2,4,13,15,17,19,21,23(38),24,27,29,31,34,36-tetradecaene is sourced from PubChem (CID 164527810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).