benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid

C111H82ClF3N12O6Pd3S2 — CID 159191989

IUPACbenzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid
SMILESCN1[CH-]N(c2[c-]c3c(cc2)c2ccc(-c4ccccc4)cc2n3-c2ccccn2)c2ccccc21.Cc1cc(-c2ccccc2)cc(C)c1-c1cc(N2[CH-]N(C)c3ccccc32)[c-]c(-n2c3ccccc3c3cccnc32)c1.Cl[Pd+].O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1ccccc1.[Pd+2].[Pd+2].[c-]1c(N2c3ccccc3C=Cc3cccnc32)cccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C39H30N4.C34H23N4.C31H22N4.C6H6O3S.CHF3O3S.ClH.3Pd/c1-26-20-29(28-12-5-4-6-13-28)21-27(2)38(26)30-22-31(42-25-41(3)36-17-9-10-18-37(36)42)24-32(23-30)43-35-16-8-7-14-33(35)34-15-11-19-40-39(34)43;1-2-8-25(9-3-1)26-15-17-27(18-16-26)30-23-36-37(24-30)31-12-6-13-32(22-31)38-33-14-5-4-10-28(33)19-20-29-11-7-21-35-34(29)38;1-33-21-34(28-12-6-5-11-27(28)33)24-15-17-26-25-16-14-23(22-9-3-2-4-10-22)19-29(25)35(30(26)20-24)31-13-7-8-18-32-31;7-10(8,9)6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;;;;/h4-23,25H,1-3H3;1-21,23-24H;2-19,21H,1H3;1-5H,(H,7,8,9);(H,5,6,7);1H;;;/q-2;-1;-2;;;;3*+2/p-1
InChIKeyIIRRYXUJNNRHMK-UHFFFAOYSA-M
MW2155.80 g/mol
LogP27.35
Rot. Bonds12

About benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid

benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid (PubChem CID 159191989) has the molecular formula C111H82ClF3N12O6Pd3S2 and a molecular weight of 2155.80 g/mol. Its IUPAC name is benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid
PubChem CID159191989
Molecular FormulaC111H82ClF3N12O6Pd3S2
Molecular Weight2155.80 g/mol
Exact Mass2152.27
IUPAC Namebenzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid
SMILESCN1[CH-]N(c2[c-]c3c(cc2)c2ccc(-c4ccccc4)cc2n3-c2ccccn2)c2ccccc21.Cc1cc(-c2ccccc2)cc(C)c1-c1cc(N2[CH-]N(C)c3ccccc32)[c-]c(-n2c3ccccc3c3cccnc32)c1.Cl[Pd+].O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1ccccc1.[Pd+2].[Pd+2].[c-]1c(N2c3ccccc3C=Cc3cccnc32)cccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1
InChIInChI=1S/C39H30N4.C34H23N4.C31H22N4.C6H6O3S.CHF3O3S.ClH.3Pd/c1-26-20-29(28-12-5-4-6-13-28)21-27(2)38(26)30-22-31(42-25-41(3)36-17-9-10-18-37(36)42)24-32(23-30)43-35-16-8-7-14-33(35)34-15-11-19-40-39(34)43;1-2-8-25(9-3-1)26-15-17-27(18-16-26)30-23-36-37(24-30)31-12-6-13-32(22-31)38-33-14-5-4-10-28(33)19-20-29-11-7-21-35-34(29)38;1-33-21-34(28-12-6-5-11-27(28)33)24-15-17-26-25-16-14-23(22-9-3-2-4-10-22)19-29(25)35(30(26)20-24)31-13-7-8-18-32-31;7-10(8,9)6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;;;;/h4-23,25H,1-3H3;1-21,23-24H;2-19,21H,1H3;1-5H,(H,7,8,9);(H,5,6,7);1H;;;/q-2;-1;-2;;;;3*+2/p-1
InChIKeyIIRRYXUJNNRHMK-UHFFFAOYSA-M
XLogP27.35
TPSA191.29 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002155.80
LogP ≤ 527.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

CID 157964006
CID 157964006
benzenesulfonic acid;chloroplatinum(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;bis(platinum(2+));trifluoromethanesulfonic acid
CID 158056165
3-(2-amino-1-ethylbenzimidazol-5-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(1-aminoisoquinolin-6-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(4-aminoquinazolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(2,4-diaminoquinazolin-7-yl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-imidazo[1,2-a]pyridin-3-yl-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide;3-(4-methyl-3-pyridinyl)-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
CID 158224630
bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 158374193
3-(2-carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-(carbazol-9-ylmethyl)-3-methyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-(3-carbazol-9-ylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-(2-carbazol-9-ylpropan-2-yl)-3-methyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-[(9-ethylcarbazol-3-yl)methyl]-3-isocyano-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-[(9-ethylcarbazol-3-yl)methyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-[3-(9-ethylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;octakis(iridium);3-[3-(9-pyridin-2-ylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 158460987
CID 158474531
CID 158474531
3-(3-carbazol-9-ylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-(3-carbazol-9-ylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-[(9-ethylcarbazol-3-yl)methyl]-3-isocyano-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-[3-(9-ethylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;hexakis(iridium);3-[3-(9-pyridin-2-ylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 158512971
3,6-Bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;3,6-bis(ethylsulfonyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-1,8-naphthyridine;4-ethylsulfanyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]cinnoline;4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]isoquinoline
CID 158798804
CID 159591228
CID 159591228
CID 159943168
CID 159943168
CID 160363926
CID 160363926
CID 160954759
CID 160954759

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid?
The IUPAC name of benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid (CID 159191989) is benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid.
What is the SMILES notation for benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid?
The canonical SMILES for benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid is CN1[CH-]N(c2[c-]c3c(cc2)c2ccc(-c4ccccc4)cc2n3-c2ccccn2)c2ccccc21.Cc1cc(-c2ccccc2)cc(C)c1-c1cc(N2[CH-]N(C)c3ccccc32)[c-]c(-n2c3ccccc3c3cccnc32)c1.Cl[Pd+].O=S(=O)(O)C(F)(F)F.O=S(=O)(O)c1ccccc1.[Pd+2].[Pd+2].[c-]1c(N2c3ccccc3C=Cc3cccnc32)cccc1-n1cc(-c2ccc(-c3ccccc3)cc2)cn1.
What is the InChIKey of benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid?
The InChIKey is IIRRYXUJNNRHMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H30N4.C34H23N4.C31H22N4.C6H6O3S.CHF3O3S.ClH.3Pd/c1-26-20-29(28-12-5-4-6-13-28)21-27(2)38(26)30-22-31(42-25-41(3)36-17-9-10-18-37(36)42)24-32(23-30)43-35-16-8-7-14-33(35)34-15-11-19-40-39(34)43;1-2-8-25(9-3-1)26-15-17-27(18-16-26)30-23-36-37(24-30)31-12-6-13-32(22-31)38-33-14-5-4-10-28(33)19-20-29-11-7-21-35-34(29)38;1-33-21-34(28-12-6-5-11-27(28)33)24-15-17-26-25-16-14-23(22-9-3-2-4-10-22)19-29(25)35(30(26)20-24)31-13-7-8-18-32-31;7-10(8,9)6-4-2-1-3-5-6;2-1(3,4)8(5,6)7;;;;/h4-23,25H,1-3H3;1-21,23-24H;2-19,21H,1H3;1-5H,(H,7,8,9);(H,5,6,7);1H;;;/q-2;-1;-2;;;;3*+2/p-1.
What are the key properties of benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid?
benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid has a molecular weight of 2155.80 g/mol, XLogP of 27.35, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;chloropalladium(1+);9-[3-(2,6-dimethyl-4-phenylphenyl)-5-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]pyrido[2,3-b]indole;2-(3-methyl-2H-benzimidazol-2-id-1-yl)-7-phenyl-9-pyridin-2-yl-1H-carbazol-1-ide;bis(palladium(2+));11-[3-[4-(4-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]pyrido[2,3-b][1]benzazepine;trifluoromethanesulfonic acid is sourced from PubChem (CID 159191989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).