tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)

C97H59F28Ir6N19O18S6-6 — CID 158939980

IUPACtetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C13H6F6N.2C11H6F2N.C5H5NO3S.3C4H4N2O3S.2C3H3N3O3S.6Ir/c4*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-10(8,9)5-3-1-2-4-6-5;7-10(8,9)4-1-2-5-3-6-4;2*7-10(8,9)4-5-2-1-3-6-4;2*7-10(8,9)3-5-1-4-2-6-3;;;;;;/h4*1-5,7H;2*1-4,6-7H;1-4H,(H,7,8,9);3*1-3H,(H,7,8,9);2*1-2H,(H,7,8,9);;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyZPZILWOXXLUNRD-UHFFFAOYSA-N
MW3656.30 g/mol
LogP21.72
Rot. Bonds12

About tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)

tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid) (PubChem CID 158939980) has the molecular formula C97H59F28Ir6N19O18S6-6 and a molecular weight of 3656.30 g/mol. Its IUPAC name is tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid).

Molecular Properties

Compound Nametetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)
PubChem CID158939980
Molecular FormulaC97H59F28Ir6N19O18S6-6
Molecular Weight3656.30 g/mol
Exact Mass3659.00
IUPAC Nametetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)
SMILESFC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/4C13H6F6N.2C11H6F2N.C5H5NO3S.3C4H4N2O3S.2C3H3N3O3S.6Ir/c4*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-10(8,9)5-3-1-2-4-6-5;7-10(8,9)4-1-2-5-3-6-4;2*7-10(8,9)4-5-2-1-3-6-4;2*7-10(8,9)3-5-1-4-2-6-3;;;;;;/h4*1-5,7H;2*1-4,6-7H;1-4H,(H,7,8,9);3*1-3H,(H,7,8,9);2*1-2H,(H,7,8,9);;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyZPZILWOXXLUNRD-UHFFFAOYSA-N
XLogP21.72
TPSA571.13 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms174
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003656.30
LogP ≤ 521.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2,6-dimethylpyrimidine-4-sulfonic acid;pentakis(iridium);isoquinoline-3-sulfonic acid;2-(4-methoxybenzene-6-id-1-yl)pyridine;2-phenyl-4-propan-2-ylpyridine;2-phenylpyridine;2-(3-propan-2-ylbenzene-6-id-1-yl)pyridine;quinazoline-2-sulfonic acid;1,3,5-triazine-2-sulfonic acid;5-(trifluoromethyl)pyridine-2-sulfonic acid
CID 159218848
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-propan-2-ylpyridine;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;hexakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;2-(3-methylperoxysulfanylbenzene-6-id-1-yl)pyridine;4-methyl-2-phenylpyridine;bis(pyridine-2-sulfonic acid);pyrimidine-2-sulfonic acid;bis(pyrimidine-4-sulfonic acid);1,3,5-triazine-2-sulfonic acid
CID 159433599
Disilver;tetrakis(4-pyridin-2-ylpyrimidine);silver;bis(trifluoromethanesulfonate)
CID 139184943
Bis(4-tert-butylpyridine-2-sulfonic acid);4,6-dimethylpyrimidine-2-sulfonic acid;4,6-dimethyl-1,3,5-triazine-2-sulfonic acid;pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;2-(4-methylsulfanylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine);2-phenylquinoline;pyrimidine-4-sulfonic acid
CID 157181883
Tetrakis(iridium);tetrakis(3-phenylisoquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
CID 157198542
Hexakis(iridium);2-methylpyrimidine-4-sulfonic acid;pentakis(2-(phenylmethyl)pyridine);2-(2-phenylpropan-2-yl)pyridine;bis(pyridine-2-sulfonic acid);pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
CID 159063054
2,3-Dihydro-[1,2]thiazolo[4,5-b]pyrazine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[4,5-b]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[5,4-b]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[4,5-c]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[5,4-c]pyridine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[4,5-d]pyrimidine 1,1-dioxide;2,3-dihydro-[1,2]thiazolo[5,4-d]pyrimidine 1,1-dioxide
CID 160040876
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);tetrakis(2-phenylpyridine);bis(pyridine-2-sulfonic acid);pyrimidine-2-sulfonic acid;bis(pyrimidine-4-sulfonic acid);1,3,5-triazine-2-sulfonic acid
CID 160072824
Tetrakis(iridium);tetrakis(2-phenylquinoline);pyridine-2-sulfonic acid;pyrimidine-2-sulfonic acid;pyrimidine-4-sulfonic acid;1,3,5-triazine-2-sulfonic acid
CID 160816497
2-(2,4-Difluorobenzene-6-id-1-yl)pyridine;4,6-dimethylpyrimidine-2-sulfonic acid;ethoxy(1,3,5-triazin-2-yl)phosphinic acid;hexakis(iridium);methoxy(pyrimidin-4-yl)phosphinic acid;2-[(3-methylbenzene-6-id-1-yl)methyl]pyridine;2-(phenylmethyl)pyridine;tris(2-phenylpyridine);phenyl(pyrimidin-2-yl)phosphinic acid;propan-2-yloxy(pyridin-2-yl)phosphinic acid;1,3,5-triazine-2-sulfonic acid
CID 161475107

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)?
The IUPAC name of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid) (CID 158939980) is tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid).
What is the SMILES notation for tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)?
The canonical SMILES for tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid) is FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=S(=O)(O)c1ccccn1.O=S(=O)(O)c1ccncn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncccn1.O=S(=O)(O)c1ncncn1.O=S(=O)(O)c1ncncn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)?
The InChIKey is ZPZILWOXXLUNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H6F6N.2C11H6F2N.C5H5NO3S.3C4H4N2O3S.2C3H3N3O3S.6Ir/c4*14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;7-10(8,9)5-3-1-2-4-6-5;7-10(8,9)4-1-2-5-3-6-4;2*7-10(8,9)4-5-2-1-3-6-4;2*7-10(8,9)3-5-1-4-2-6-3;;;;;;/h4*1-5,7H;2*1-4,6-7H;1-4H,(H,7,8,9);3*1-3H,(H,7,8,9);2*1-2H,(H,7,8,9);;;;;;/q6*-1;;;;;;;;;;;;.
What are the key properties of tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid)?
tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid) has a molecular weight of 3656.30 g/mol, XLogP of 21.72, 12 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);hexakis(iridium);pyridine-2-sulfonic acid;bis(pyrimidine-2-sulfonic acid);pyrimidine-4-sulfonic acid;bis(1,3,5-triazine-2-sulfonic acid) is sourced from PubChem (CID 158939980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).