ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene

C45H40F14N3S+ — CID 154692963

IUPACethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene
SMILESC=C(CCC(F)(F)C(F)(F)C(F)(F)F)c1cc(CC(C)CCC(F)(F)C(F)(F)C(F)(F)F)c2[n+](c1)S(c1ccccc1)(c1ccccc1)n1c(c3cccc4cccc1c43)=N2.CC
InChIInChI=1S/C43H34F14N3S.C2H6/c1-26(19-21-38(44,45)40(48,49)42(52,53)54)23-29-24-30(27(2)20-22-39(46,47)41(50,51)43(55,56)57)25-59-36(29)58-37-33-17-9-11-28-12-10-18-34(35(28)33)60(37)61(59,31-13-5-3-6-14-31)32-15-7-4-8-16-32;1-2/h3-18,24-26H,2,19-23H2,1H3;1-2H3/q+1;
InChIKeyFFRFGFALUGBZCL-UHFFFAOYSA-N
MW920.87 g/mol
LogP14.66
Rot. Bonds13

About ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene

ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene (PubChem CID 154692963) has the molecular formula C45H40F14N3S+ and a molecular weight of 920.87 g/mol. Its IUPAC name is ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene.

Molecular Properties

Compound Nameethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene
PubChem CID154692963
Molecular FormulaC45H40F14N3S+
Molecular Weight920.87 g/mol
Exact Mass920.27
IUPAC Nameethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene
SMILESC=C(CCC(F)(F)C(F)(F)C(F)(F)F)c1cc(CC(C)CCC(F)(F)C(F)(F)C(F)(F)F)c2[n+](c1)S(c1ccccc1)(c1ccccc1)n1c(c3cccc4cccc1c43)=N2.CC
InChIInChI=1S/C43H34F14N3S.C2H6/c1-26(19-21-38(44,45)40(48,49)42(52,53)54)23-29-24-30(27(2)20-22-39(46,47)41(50,51)43(55,56)57)25-59-36(29)58-37-33-17-9-11-28-12-10-18-34(35(28)33)60(37)61(59,31-13-5-3-6-14-31)32-15-7-4-8-16-32;1-2/h3-18,24-26H,2,19-23H2,1H3;1-2H3/q+1;
InChIKeyFFRFGFALUGBZCL-UHFFFAOYSA-N
XLogP14.66
TPSA21.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500920.87
LogP ≤ 514.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene?
The IUPAC name of ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene (CID 154692963) is ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene.
What is the SMILES notation for ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene?
The canonical SMILES for ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene is C=C(CCC(F)(F)C(F)(F)C(F)(F)F)c1cc(CC(C)CCC(F)(F)C(F)(F)C(F)(F)F)c2[n+](c1)S(c1ccccc1)(c1ccccc1)n1c(c3cccc4cccc1c43)=N2.CC.
What is the InChIKey of ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene?
The InChIKey is FFRFGFALUGBZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F14N3S.C2H6/c1-26(19-21-38(44,45)40(48,49)42(52,53)54)23-29-24-30(27(2)20-22-39(46,47)41(50,51)43(55,56)57)25-59-36(29)58-37-33-17-9-11-28-12-10-18-34(35(28)33)60(37)61(59,31-13-5-3-6-14-31)32-15-7-4-8-16-32;1-2/h3-18,24-26H,2,19-23H2,1H3;1-2H3/q+1;.
What are the key properties of ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene?
ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene has a molecular weight of 920.87 g/mol, XLogP of 14.66, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(5,5,6,6,7,7,7-heptafluorohept-1-en-2-yl)-8-(5,5,6,6,7,7,7-heptafluoro-2-methylheptyl)-3,3-diphenyl-3λ4-thia-2,10-diaza-4-azoniapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaene is sourced from PubChem (CID 154692963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).