1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)

C62H44F6N2O6S2 — CID 44888492

IUPAC1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3cccc4c(-[n+]5c(-c6ccccc6)cc(-c6ccccc6)c6c5-c5ccccc5CC6)cccc34)c3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C60H44N2.2CHF3O3S/c1-5-19-41(20-6-1)53-39-57(45-25-9-3-10-26-45)61(59-47-29-15-13-23-43(47)35-37-51(53)59)55-33-17-32-50-49(55)31-18-34-56(50)62-58(46-27-11-4-12-28-46)40-54(42-21-7-2-8-22-42)52-38-36-44-24-14-16-30-48(44)60(52)62;2*2-1(3,4)8(5,6)7/h1-34,39-40H,35-38H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyCHKCFMXOZYTDGR-UHFFFAOYSA-L
MW1091.16 g/mol
LogP13.70
Rot. Bonds6

About 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)

1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 44888492) has the molecular formula C62H44F6N2O6S2 and a molecular weight of 1091.16 g/mol. Its IUPAC name is 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID44888492
Molecular FormulaC62H44F6N2O6S2
Molecular Weight1091.16 g/mol
Exact Mass1090.25
IUPAC Name1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3cccc4c(-[n+]5c(-c6ccccc6)cc(-c6ccccc6)c6c5-c5ccccc5CC6)cccc34)c3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C60H44N2.2CHF3O3S/c1-5-19-41(20-6-1)53-39-57(45-25-9-3-10-26-45)61(59-47-29-15-13-23-43(47)35-37-51(53)59)55-33-17-32-50-49(55)31-18-34-56(50)62-58(46-27-11-4-12-28-46)40-54(42-21-7-2-8-22-42)52-38-36-44-24-14-16-30-48(44)60(52)62;2*2-1(3,4)8(5,6)7/h1-34,39-40H,35-38H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyCHKCFMXOZYTDGR-UHFFFAOYSA-L
XLogP13.70
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.16
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

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4,16-Difluoro-8,11,20-trimethyl-8-aza-20-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2(7),3,5,9,11,13(21),14(19),15,17-decaene;methanesulfonate
CID 162673371
7,18-bis[(E)-2-[4-(1,2,2-triphenylvinyl)phenyl]vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457087
12,13-dimethyl-5,20-bis[(E)-2-(10-methyl-9-anthryl)vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457112
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(1S,15S)-7,21-bis(trifluoromethyl)-3,17-diazaoctacyclo[13.13.1.12,10.116,24.04,9.018,23.014,31.028,30]hentriaconta-2(31),3,5,7,9,11,13,16(30),17,19,21,23,25,27-tetradecaene;hydrate
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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) (CID 44888492) is 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2cc(-c3ccccc3)[n+](-c3cccc4c(-[n+]5c(-c6ccccc6)cc(-c6ccccc6)c6c5-c5ccccc5CC6)cccc34)c3c2CCc2ccccc2-3)cc1.
What is the InChIKey of 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is CHKCFMXOZYTDGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C60H44N2.2CHF3O3S/c1-5-19-41(20-6-1)53-39-57(45-25-9-3-10-26-45)61(59-47-29-15-13-23-43(47)35-37-51(53)59)55-33-17-32-50-49(55)31-18-34-56(50)62-58(46-27-11-4-12-28-46)40-54(42-21-7-2-8-22-42)52-38-36-44-24-14-16-30-48(44)60(52)62;2*2-1(3,4)8(5,6)7/h1-34,39-40H,35-38H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)?
1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 1091.16 g/mol, XLogP of 13.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 44888492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).