7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

C52H32F14N8O4+4 — CID 122231339

IUPAC7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
SMILESC[n+]1cccc(Oc2cc3c4cc(Oc5ccc[n+](C)c5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(Oc7ccc[n+](C)c7)cc(c7cc(Oc8ccc[n+](C)c8)c8nc(C(F)(F)C(F)(F)C(F)(F)F)nc2c8c37)c4c56)c1
InChIInChI=1S/C52H32F14N8O4/c1-71-13-5-9-25(21-71)75-33-17-29-30-18-35(77-27-11-7-15-73(3)23-27)43-40-38(30)32(20-36(78-28-12-8-16-74(4)24-28)44(40)70-46(69-43)48(55,56)50(59,60)52(64,65)66)31-19-34(76-26-10-6-14-72(2)22-26)42-39(37(29)31)41(33)67-45(68-42)47(53,54)49(57,58)51(61,62)63/h5-24H,1-4H3/q+4
InChIKeyZKFUGBRDCPLDIN-UHFFFAOYSA-N
MW1098.85 g/mol
LogP12.11
Rot. Bonds12

About 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene

7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (PubChem CID 122231339) has the molecular formula C52H32F14N8O4+4 and a molecular weight of 1098.85 g/mol. Its IUPAC name is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.

Molecular Properties

Compound Name7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
PubChem CID122231339
Molecular FormulaC52H32F14N8O4+4
Molecular Weight1098.85 g/mol
Exact Mass1098.23
IUPAC Name7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene
SMILESC[n+]1cccc(Oc2cc3c4cc(Oc5ccc[n+](C)c5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(Oc7ccc[n+](C)c7)cc(c7cc(Oc8ccc[n+](C)c8)c8nc(C(F)(F)C(F)(F)C(F)(F)F)nc2c8c37)c4c56)c1
InChIInChI=1S/C52H32F14N8O4/c1-71-13-5-9-25(21-71)75-33-17-29-30-18-35(77-27-11-7-15-73(3)23-27)43-40-38(30)32(20-36(78-28-12-8-16-74(4)24-28)44(40)70-46(69-43)48(55,56)50(59,60)52(64,65)66)31-19-34(76-26-10-6-14-72(2)22-26)42-39(37(29)31)41(33)67-45(68-42)47(53,54)49(57,58)51(61,62)63/h5-24H,1-4H3/q+4
InChIKeyZKFUGBRDCPLDIN-UHFFFAOYSA-N
XLogP12.11
TPSA104.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.85
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The IUPAC name of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene (CID 122231339) is 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene.
What is the SMILES notation for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The canonical SMILES for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is C[n+]1cccc(Oc2cc3c4cc(Oc5ccc[n+](C)c5)c5nc(C(F)(F)C(F)(F)C(F)(F)F)nc6c(Oc7ccc[n+](C)c7)cc(c7cc(Oc8ccc[n+](C)c8)c8nc(C(F)(F)C(F)(F)C(F)(F)F)nc2c8c37)c4c56)c1.
What is the InChIKey of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
The InChIKey is ZKFUGBRDCPLDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32F14N8O4/c1-71-13-5-9-25(21-71)75-33-17-29-30-18-35(77-27-11-7-15-73(3)23-27)43-40-38(30)32(20-36(78-28-12-8-16-74(4)24-28)44(40)70-46(69-43)48(55,56)50(59,60)52(64,65)66)31-19-34(76-26-10-6-14-72(2)22-26)42-39(37(29)31)41(33)67-45(68-42)47(53,54)49(57,58)51(61,62)63/h5-24H,1-4H3/q+4.
What are the key properties of 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene?
7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene has a molecular weight of 1098.85 g/mol, XLogP of 12.11, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis[(1-methylpyridin-1-ium-3-yl)oxy]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene is sourced from PubChem (CID 122231339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).