2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid

C103H83F10Ir5N20O16S5-5 — CID 159872940

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid
SMILESCC(C)c1ccnc(S(=O)(=O)O)c1.COc1cc(S(=O)(=O)O)ncn1.Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.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)c1nccc(N(c2ccccc2)c2ccccc2)n1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C16H13N3O3S.C13H6F6N.C13H6N3.C12H7N2.2C11H6F2N.C8H11NO3S.2C7H11N3O3S.C5H6N2O4S.5Ir/c20-23(21,22)16-17-12-11-15(18-16)19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(2)7-3-4-9-8(5-7)13(10,11)12;2*1-5-8-6(10(2)3)4-7(9-5)14(11,12)13;1-11-4-2-5(7-3-6-4)12(8,9)10;;;;;/h1-12H,(H,20,21,22);1-5,7H;2-5,7-8H;2-4,6-9H;2*1-4,6-7H;3-6H,1-2H3,(H,10,11,12);2*4H,1-3H3,(H,11,12,13);2-3H,1H3,(H,8,9,10);;;;;/q;5*-1;;;;;;;;;
InChIKeyKXOFISYVOPEOLO-UHFFFAOYSA-N
MW3168.32 g/mol
LogP20.87
Rot. Bonds17

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid (PubChem CID 159872940) has the molecular formula C103H83F10Ir5N20O16S5-5 and a molecular weight of 3168.32 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid
PubChem CID159872940
Molecular FormulaC103H83F10Ir5N20O16S5-5
Molecular Weight3168.32 g/mol
Exact Mass3170.29
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid
SMILESCC(C)c1ccnc(S(=O)(=O)O)c1.COc1cc(S(=O)(=O)O)ncn1.Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.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)c1nccc(N(c2ccccc2)c2ccccc2)n1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C16H13N3O3S.C13H6F6N.C13H6N3.C12H7N2.2C11H6F2N.C8H11NO3S.2C7H11N3O3S.C5H6N2O4S.5Ir/c20-23(21,22)16-17-12-11-15(18-16)19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(2)7-3-4-9-8(5-7)13(10,11)12;2*1-5-8-6(10(2)3)4-7(9-5)14(11,12)13;1-11-4-2-5(7-3-6-4)12(8,9)10;;;;;/h1-12H,(H,20,21,22);1-5,7H;2-5,7-8H;2-4,6-9H;2*1-4,6-7H;3-6H,1-2H3,(H,10,11,12);2*4H,1-3H3,(H,11,12,13);2-3H,1H3,(H,8,9,10);;;;;/q;5*-1;;;;;;;;;
InChIKeyKXOFISYVOPEOLO-UHFFFAOYSA-N
XLogP20.87
TPSA503.77 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds17
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003168.32
LogP ≤ 520.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-(dimethylamino)pyridine-2-sulfonic acid;hexakis(iridium);4-methoxypyridine-2-sulfonic acid;4-(N-phenylanilino)pyridine-2-sulfonic acid;hexakis(2-phenylpyridine);4-propan-2-ylpyridine-2-sulfonic acid;4-(trifluoromethoxy)pyridine-2-sulfonic acid;4-(trifluoromethyl)pyridine-2-sulfonic acid
CID 161718379
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;4,6-dimethylpyrimidine-2-sulfonic acid;pentakis(iridium);3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;4-propan-2-yl-2-[3-(trifluoromethylperoxysulfanyl)benzene-6-id-1-yl]pyridine;tetrakis(pyridine-2-sulfonic acid)
CID 162179353

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid (CID 159872940) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid is CC(C)c1ccnc(S(=O)(=O)O)c1.COc1cc(S(=O)(=O)O)ncn1.Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.Cc1nc(N(C)C)cc(S(=O)(=O)O)n1.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)c1nccc(N(c2ccccc2)c2ccccc2)n1.[C-]#[N+]c1cc(C#N)[c-]c(-c2ccccn2)c1.[C-]#[N+]c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid?
The InChIKey is KXOFISYVOPEOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S.C13H6F6N.C13H6N3.C12H7N2.2C11H6F2N.C8H11NO3S.2C7H11N3O3S.C5H6N2O4S.5Ir/c20-23(21,22)16-17-12-11-15(18-16)19(13-7-3-1-4-8-13)14-9-5-2-6-10-14;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-15-12-7-10(9-14)6-11(8-12)13-4-2-3-5-16-13;1-13-11-6-4-5-10(9-11)12-7-2-3-8-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-6(2)7-3-4-9-8(5-7)13(10,11)12;2*1-5-8-6(10(2)3)4-7(9-5)14(11,12)13;1-11-4-2-5(7-3-6-4)12(8,9)10;;;;;/h1-12H,(H,20,21,22);1-5,7H;2-5,7-8H;2-4,6-9H;2*1-4,6-7H;3-6H,1-2H3,(H,10,11,12);2*4H,1-3H3,(H,11,12,13);2-3H,1H3,(H,8,9,10);;;;;/q;5*-1;;;;;;;;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid has a molecular weight of 3168.32 g/mol, XLogP of 20.87, 17 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(6-(dimethylamino)-2-methylpyrimidine-4-sulfonic acid);pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)pyridine;3-isocyano-5-pyridin-2-ylbenzene-6-ide-1-carbonitrile;6-methoxypyrimidine-4-sulfonic acid;4-(N-phenylanilino)pyrimidine-2-sulfonic acid;4-propan-2-ylpyridine-2-sulfonic acid is sourced from PubChem (CID 159872940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).