1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)

C62H44F6N2O6S2 — CID 44888491

IUPAC1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]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)c3c2Cc2ccccc2C3)cc1
InChIInChI=1S/C60H44N2.2CHF3O3S/c1-5-19-41(20-6-1)52-39-58(45-26-11-4-12-27-45)62(60-48-30-16-15-23-43(48)35-36-51(52)60)56-34-18-31-49-50(56)32-17-33-55(49)61-57(44-24-9-3-10-25-44)40-53(42-21-7-2-8-22-42)54-37-46-28-13-14-29-47(46)38-59(54)61;2*2-1(3,4)8(5,6)7/h1-34,39-40H,35-38H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNUMLOSQNOALOCC-UHFFFAOYSA-L
MW1091.16 g/mol
LogP13.42
Rot. Bonds6

About 1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]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-5,10-dihydrobenzo[g]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 44888491) has the molecular formula C62H44F6N2O6S2 and a molecular weight of 1091.16 g/mol. Its IUPAC name is 1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]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-5,10-dihydrobenzo[g]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)
PubChem CID44888491
Molecular FormulaC62H44F6N2O6S2
Molecular Weight1091.16 g/mol
Exact Mass1090.25
IUPAC Name1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]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)c3c2Cc2ccccc2C3)cc1
InChIInChI=1S/C60H44N2.2CHF3O3S/c1-5-19-41(20-6-1)52-39-58(45-26-11-4-12-27-45)62(60-48-30-16-15-23-43(48)35-36-51(52)60)56-34-18-31-49-50(56)32-17-33-55(49)61-57(44-24-9-3-10-25-44)40-53(42-21-7-2-8-22-42)54-37-46-28-13-14-29-47(46)38-59(54)61;2*2-1(3,4)8(5,6)7/h1-34,39-40H,35-38H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyNUMLOSQNOALOCC-UHFFFAOYSA-L
XLogP13.42
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 ≤ 513.42
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-5,10-dihydrobenzo[g]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

1,1,1-trifluoro-N-[5-[(E)-2-(2-quinolyl)vinyl]-2-naphthyl]methanesulfonamide
CID 6479585
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CID 6479586
N-[5-[(E)-2-[6-(dimethylamino)-2-quinolyl]vinyl]-2-naphthyl]-1,1,1-trifluoro-methanesulfonamide
CID 6479588
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
9-Phenyl-10-(2-phenylethynyl)acridin-10-ium;trifluoromethanesulfonate
CID 13416662
9-Phenyl-10-[2-(2,4,6-trimethylphenyl)ethynyl]acridin-10-ium;trifluoromethanesulfonate
CID 13416663
2,4-Diphenyl-1-propan-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium;trifluoromethanesulfonate
CID 44888293
12,25-Ditert-butyl-7,20-bis(trifluoromethyl)-3,16-diazaheptacyclo[13.11.1.12,10.04,9.017,22.023,27.014,28]octacosa-1(26),2,4(9),5,7,10(28),11,13,15,17(22),18,20,23(27),24-tetradecaene
CID 134961149
6,7,12,13-Tetrakis[4-(trifluoromethyl)phenyl]isoquinolino[2,1-a]quinolin-5-ium
CID 138977748
N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-1-[6-[N-[3-[3,5-bis(trifluoromethyl)phenyl]-2-methylphenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 139105220

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]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-5,10-dihydrobenzo[g]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate) (CID 44888491) is 1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]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-5,10-dihydrobenzo[g]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-5,10-dihydrobenzo[g]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)c3c2Cc2ccccc2C3)cc1.
What is the InChIKey of 1-[5-(2,4-diphenyl-5,10-dihydrobenzo[g]quinolin-1-ium-1-yl)naphthalen-1-yl]-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is NUMLOSQNOALOCC-UHFFFAOYSA-L. The full InChI is InChI=1S/C60H44N2.2CHF3O3S/c1-5-19-41(20-6-1)52-39-58(45-26-11-4-12-27-45)62(60-48-30-16-15-23-43(48)35-36-51(52)60)56-34-18-31-49-50(56)32-17-33-55(49)61-57(44-24-9-3-10-25-44)40-53(42-21-7-2-8-22-42)54-37-46-28-13-14-29-47(46)38-59(54)61;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-5,10-dihydrobenzo[g]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-5,10-dihydrobenzo[g]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 13.42, 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-5,10-dihydrobenzo[g]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 44888491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).