5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile

C49H37F4N3 — CID 167114980

IUPAC5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1(F)CC4CC(C1)CC3(F)C4)c1c3c4c(c5c6c7c(c(C#N)cc6n2c15)C1(F)CC2CC5CC7(F)CC25C1)CCc1cccc(c1-4)CC3
InChIInChI=1S/C49H37F4N3/c50-46-12-22-8-23(13-46)15-47(51,14-22)42-38-32(9-26(18-54)40(42)46)56-33-10-27(19-55)41-43(49(53)17-29-11-28-16-48(41,52)20-45(28,29)21-49)39(33)37-31-7-5-25-3-1-2-24-4-6-30(35(31)34(24)25)36(38)44(37)56/h1-3,9-10,22-23,28-29H,4-8,11-17,20-21H2
InChIKeyHTJYQBPTTZZOPT-UHFFFAOYSA-N
MW743.85 g/mol
LogP11.55
Rot. Bonds

About 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile

5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile (PubChem CID 167114980) has the molecular formula C49H37F4N3 and a molecular weight of 743.85 g/mol. Its IUPAC name is 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile.

Molecular Properties

Compound Name5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile
PubChem CID167114980
Molecular FormulaC49H37F4N3
Molecular Weight743.85 g/mol
Exact Mass743.29
IUPAC Name5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile
SMILESN#Cc1cc2c(c3c1C1(F)CC4CC(C1)CC3(F)C4)c1c3c4c(c5c6c7c(c(C#N)cc6n2c15)C1(F)CC2CC5CC7(F)CC25C1)CCc1cccc(c1-4)CC3
InChIInChI=1S/C49H37F4N3/c50-46-12-22-8-23(13-46)15-47(51,14-22)42-38-32(9-26(18-54)40(42)46)56-33-10-27(19-55)41-43(49(53)17-29-11-28-16-48(41,52)20-45(28,29)21-49)39(33)37-31-7-5-25-3-1-2-24-4-6-30(35(31)34(24)25)36(38)44(37)56/h1-3,9-10,22-23,28-29H,4-8,11-17,20-21H2
InChIKeyHTJYQBPTTZZOPT-UHFFFAOYSA-N
XLogP11.55
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.85
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile?
The IUPAC name of 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile (CID 167114980) is 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile.
What is the SMILES notation for 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile?
The canonical SMILES for 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile is N#Cc1cc2c(c3c1C1(F)CC4CC(C1)CC3(F)C4)c1c3c4c(c5c6c7c(c(C#N)cc6n2c15)C1(F)CC2CC5CC7(F)CC25C1)CCc1cccc(c1-4)CC3.
What is the InChIKey of 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile?
The InChIKey is HTJYQBPTTZZOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37F4N3/c50-46-12-22-8-23(13-46)15-47(51,14-22)42-38-32(9-26(18-54)40(42)46)56-33-10-27(19-55)41-43(49(53)17-29-11-28-16-48(41,52)20-45(28,29)21-49)39(33)37-31-7-5-25-3-1-2-24-4-6-30(35(31)34(24)25)36(38)44(37)56/h1-3,9-10,22-23,28-29H,4-8,11-17,20-21H2.
What are the key properties of 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile?
5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile has a molecular weight of 743.85 g/mol, XLogP of 11.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12,22,28-tetrafluoro-17-azapentadecacyclo[33.6.2.12,31.15,8.17,12.122,26.124,28.03,16.04,13.07,10.018,30.021,29.032,42.039,43.017,44]octatetraconta-1(42),2(44),3(16),4(13),14,18(30),19,21(29),31,35(43),36,38-dodecaene-14,20-dicarbonitrile is sourced from PubChem (CID 167114980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).