bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)

C44H32F6N2O6S2 — CID 139148132

IUPACbis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3cccc[n+]3c2-c2ccccc2)cc1.c1ccc(-c2ccc3cccc[n+]3c2-c2ccccc2)cc1
InChIInChI=1S/2C21H16N.2CHF3O3S/c2*1-3-9-17(10-4-1)20-15-14-19-13-7-8-16-22(19)21(20)18-11-5-2-6-12-18;2*2-1(3,4)8(5,6)7/h2*1-16H;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyGCUZXFWSHSNSQT-UHFFFAOYSA-L
MW862.87 g/mol
LogP9.62
Rot. Bonds4

About bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)

bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate) (PubChem CID 139148132) has the molecular formula C44H32F6N2O6S2 and a molecular weight of 862.87 g/mol. Its IUPAC name is bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)
PubChem CID139148132
Molecular FormulaC44H32F6N2O6S2
Molecular Weight862.87 g/mol
Exact Mass862.16
IUPAC Namebis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3cccc[n+]3c2-c2ccccc2)cc1.c1ccc(-c2ccc3cccc[n+]3c2-c2ccccc2)cc1
InChIInChI=1S/2C21H16N.2CHF3O3S/c2*1-3-9-17(10-4-1)20-15-14-19-13-7-8-16-22(19)21(20)18-11-5-2-6-12-18;2*2-1(3,4)8(5,6)7/h2*1-16H;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyGCUZXFWSHSNSQT-UHFFFAOYSA-L
XLogP9.62
TPSA122.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.87
LogP ≤ 59.62
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'}

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Related Compounds

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-(4-phenylcyclopenta-1,3-dien-1-yl)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 176457096
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
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-12,13-dimethyl-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-nonaen-5-yl]vinyl]-N,N-dimethyl-aniline;trifluoromethanesulfonate
CID 176457137
12,13-dimethyl-7-[(E)-2-(1-methylindol-3-yl)vinyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20(25),21,23-undecaene;trifluoromethanesulfonate
CID 176457164
1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium
CID 53315507
tetrazinc; platinum(2+); trifluoromethanesulfonic acid; (4Z,9Z,14Z,19Z)-5,10,15-triphenyl-20-(4-pyridyl)porphyrin
CID 11979931
1,2-Dimethylquinolizin-5-ium;trifluoromethanesulfonate
CID 44129792
2-Pent-3-ynyl-1-[2-(2-pent-3-ynylisoquinolin-2-ium-1-yl)ethynyl]isoquinolin-2-ium;bis(trifluoromethanesulfonate)
CID 71567717
Benzo[a]quinolizin-5-ium;trifluoromethanesulfonate
CID 135005609
4-Benzo[a]quinolizin-5-ium-3-ylmorpholine;trifluoromethanesulfonate
CID 135005864
3-Methylquinolizin-5-ium;trifluoromethanesulfonate
CID 135006599

Frequently Asked Questions

What is the IUPAC name of bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate) (CID 139148132) is bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2ccc3cccc[n+]3c2-c2ccccc2)cc1.c1ccc(-c2ccc3cccc[n+]3c2-c2ccccc2)cc1.
What is the InChIKey of bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)?
The InChIKey is GCUZXFWSHSNSQT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H16N.2CHF3O3S/c2*1-3-9-17(10-4-1)20-15-14-19-13-7-8-16-22(19)21(20)18-11-5-2-6-12-18;2*2-1(3,4)8(5,6)7/h2*1-16H;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate)?
bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate) has a molecular weight of 862.87 g/mol, XLogP of 9.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,4-diphenylquinolizin-5-ium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139148132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).