9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate

C84H57F3N12O3S+2 — CID 157110351

IUPAC9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(-c2cccc(-c3cc(-c4cccc(-c5c6ccccc6[n+](C)c6ccccc56)n4)ncn3)n2)c2ccccc21.C[n+]1c2ccccc2c(-c2cccc(-c3cc(-c4cccc(-c5c6ccccc6nc6ccccc56)n4)ncn3)n2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H30N6.C41H27N6.CHF3O3S/c1-47-37-21-7-3-13-27(37)41(28-14-4-8-22-38(28)47)33-19-11-17-31(45-33)35-25-36(44-26-43-35)32-18-12-20-34(46-32)42-29-15-5-9-23-39(29)48(2)40-24-10-6-16-30(40)42;1-47-38-22-8-4-14-28(38)41(29-15-5-9-23-39(29)47)35-21-11-19-33(46-35)37-24-36(42-25-43-37)32-18-10-20-34(45-32)40-26-12-2-6-16-30(26)44-31-17-7-3-13-27(31)40;2-1(3,4)8(5,6)7/h3-26H,1-2H3;2-25H,1H3;(H,5,6,7)/q+2;+1;/p-1
InChIKeyVGEALWLWLQQHAT-UHFFFAOYSA-M
MW1371.52 g/mol
LogP17.01
Rot. Bonds8

About 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate

9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate (PubChem CID 157110351) has the molecular formula C84H57F3N12O3S+2 and a molecular weight of 1371.52 g/mol. Its IUPAC name is 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate
PubChem CID157110351
Molecular FormulaC84H57F3N12O3S+2
Molecular Weight1371.52 g/mol
Exact Mass1370.43
IUPAC Name9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(-c2cccc(-c3cc(-c4cccc(-c5c6ccccc6[n+](C)c6ccccc56)n4)ncn3)n2)c2ccccc21.C[n+]1c2ccccc2c(-c2cccc(-c3cc(-c4cccc(-c5c6ccccc6nc6ccccc56)n4)ncn3)n2)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H30N6.C41H27N6.CHF3O3S/c1-47-37-21-7-3-13-27(37)41(28-14-4-8-22-38(28)47)33-19-11-17-31(45-33)35-25-36(44-26-43-35)32-18-12-20-34(46-32)42-29-15-5-9-23-39(29)48(2)40-24-10-6-16-30(40)42;1-47-38-22-8-4-14-28(38)41(29-15-5-9-23-39(29)47)35-21-11-19-33(46-35)37-24-36(42-25-43-37)32-18-10-20-34(45-32)40-26-12-2-6-16-30(26)44-31-17-7-3-13-27(31)40;2-1(3,4)8(5,6)7/h3-26H,1-2H3;2-25H,1H3;(H,5,6,7)/q+2;+1;/p-1
InChIKeyVGEALWLWLQQHAT-UHFFFAOYSA-M
XLogP17.01
TPSA184.85 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.52
LogP ≤ 517.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate with MolForge

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Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-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;methyl sulfate
CID 168269041
Bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
CID 139112601
7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-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;tetrakis(trifluoromethanesulfonate)
CID 139184535
9,9'-(4,6-Pyrimidinediyldi-6,2-pyridinediyl)bis(acridine)
CID 59726879
4-[2-Pyridin-2-yl-4-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]quinoline
CID 3300126
4-[4-Pyridin-2-yl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-5-yl]quinoline
CID 4459968
N-methyl-5-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-N-[[2-[3-[3-[2-(trifluoromethyl)-3-pyridinyl]pyrazin-2-yl]azetidin-1-yl]quinolin-4-yl]methyl]pyrimidin-2-amine
CID 123682466
N-[4-(4-fluorophenyl)-6-[1-[2-[4-(4-fluorophenyl)-3-methylquinolin-2-yl]cyclopropyl]propan-2-yl]-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123833384
N-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-5-methyl-6-propan-2-ylpyrimidin-2-yl]-N-[[2-[4-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-3-methylquinolin-2-yl]cyclopropyl]methyl]methanesulfonamide
CID 123852300
3-[3-Fluoro-4-[2-[2-fluoro-4-(1,10-phenanthrolin-3-yl)phenyl]-5-methyl-6-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 137484539
4-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(2-isoquinolin-1-ylquinazolin-4-yl)phenyl]propan-2-yl]phenyl]-2-isoquinolin-1-ylquinazoline
CID 143301033
Bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-propylquinazolin-3-ium);bis(4-(4-fluoro-2,3,5-trimethylphenyl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 157056657

Frequently Asked Questions

What is the IUPAC name of 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate?
The IUPAC name of 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate (CID 157110351) is 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate.
What is the SMILES notation for 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate?
The canonical SMILES for 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate is C[n+]1c2ccccc2c(-c2cccc(-c3cc(-c4cccc(-c5c6ccccc6[n+](C)c6ccccc56)n4)ncn3)n2)c2ccccc21.C[n+]1c2ccccc2c(-c2cccc(-c3cc(-c4cccc(-c5c6ccccc6nc6ccccc56)n4)ncn3)n2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate?
The InChIKey is VGEALWLWLQQHAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H30N6.C41H27N6.CHF3O3S/c1-47-37-21-7-3-13-27(37)41(28-14-4-8-22-38(28)47)33-19-11-17-31(45-33)35-25-36(44-26-43-35)32-18-12-20-34(46-32)42-29-15-5-9-23-39(29)48(2)40-24-10-6-16-30(40)42;1-47-38-22-8-4-14-28(38)41(29-15-5-9-23-39(29)47)35-21-11-19-33(46-35)37-24-36(42-25-43-37)32-18-10-20-34(45-32)40-26-12-2-6-16-30(26)44-31-17-7-3-13-27(31)40;2-1(3,4)8(5,6)7/h3-26H,1-2H3;2-25H,1H3;(H,5,6,7)/q+2;+1;/p-1.
What are the key properties of 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate?
9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate has a molecular weight of 1371.52 g/mol, XLogP of 17.01, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[6-(6-acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate is sourced from PubChem (CID 157110351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).