(1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene

C41H20F12N8O2S+2 — CID 58013050

IUPAC(1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene
SMILESCCCCCCCCS(=O)(=O)c1ccc2c3n4c(c2c1)=NC1=[N+]2C(=Nc5c6c(F)c(F)c(F)c(F)c6c6n5[C@]42[N+]2=C(N=3)c3c(F)c(F)c(F)c(F)c3C2=N6)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C41H20F12N8O2S/c1-2-3-4-5-6-7-10-64(62,63)12-8-9-13-14(11-12)34-55-36-16-18(24(45)30(51)28(49)22(16)43)38-57-40-20-19(25(46)31(52)32(53)26(20)47)39-56-37-17-15(21(42)27(48)29(50)23(17)44)35-54-33(13)58(34)41(59(35)37,60(36)38)61(39)40/h8-9,11H,2-7,10H2,1H3/q+2/t41-/m0/s1
InChIKeyPDBQEPJMNWXAIG-RWYGWLOXSA-N
MW916.71 g/mol
LogP7.51
Rot. Bonds8

About (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene

(1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene (PubChem CID 58013050) has the molecular formula C41H20F12N8O2S+2 and a molecular weight of 916.71 g/mol. Its IUPAC name is (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene.

Molecular Properties

Compound Name(1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene
PubChem CID58013050
Molecular FormulaC41H20F12N8O2S+2
Molecular Weight916.71 g/mol
Exact Mass916.12
IUPAC Name(1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene
SMILESCCCCCCCCS(=O)(=O)c1ccc2c3n4c(c2c1)=NC1=[N+]2C(=Nc5c6c(F)c(F)c(F)c(F)c6c6n5[C@]42[N+]2=C(N=3)c3c(F)c(F)c(F)c(F)c3C2=N6)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C41H20F12N8O2S/c1-2-3-4-5-6-7-10-64(62,63)12-8-9-13-14(11-12)34-55-36-16-18(24(45)30(51)28(49)22(16)43)38-57-40-20-19(25(46)31(52)32(53)26(20)47)39-56-37-17-15(21(42)27(48)29(50)23(17)44)35-54-33(13)58(34)41(59(35)37,60(36)38)61(39)40/h8-9,11H,2-7,10H2,1H3/q+2/t41-/m0/s1
InChIKeyPDBQEPJMNWXAIG-RWYGWLOXSA-N
XLogP7.51
TPSA99.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.71
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene?
The IUPAC name of (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene (CID 58013050) is (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene.
What is the SMILES notation for (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene?
The canonical SMILES for (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene is CCCCCCCCS(=O)(=O)c1ccc2c3n4c(c2c1)=NC1=[N+]2C(=Nc5c6c(F)c(F)c(F)c(F)c6c6n5[C@]42[N+]2=C(N=3)c3c(F)c(F)c(F)c(F)c3C2=N6)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene?
The InChIKey is PDBQEPJMNWXAIG-RWYGWLOXSA-N. The full InChI is InChI=1S/C41H20F12N8O2S/c1-2-3-4-5-6-7-10-64(62,63)12-8-9-13-14(11-12)34-55-36-16-18(24(45)30(51)28(49)22(16)43)38-57-40-20-19(25(46)31(52)32(53)26(20)47)39-56-37-17-15(21(42)27(48)29(50)23(17)44)35-54-33(13)58(34)41(59(35)37,60(36)38)61(39)40/h8-9,11H,2-7,10H2,1H3/q+2/t41-/m0/s1.
What are the key properties of (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene?
(1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene has a molecular weight of 916.71 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5,6,7,8,14,15,16,17,23,24,25,26-dodecafluoro-33-octylsulfonyl-11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(39),29,31(36),32,34,37(40)-nonadecaene is sourced from PubChem (CID 58013050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).