4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)

C159H132Ir3N7O7S2- — CID 161230017

IUPAC4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)
SMILESCC(O)CC(C)O.CCC(C)c1ccc(S(=O)(=O)O)cc1.Cc1cc2ccccc2nc1-c1[c-]ccc(-c2ccccc2)c1.Cc1sc(C)c2c1OCCO2.[Ir+3].[Ir+3].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C42H28.C22H16N.C17H12N.5C11H8N.C10H14O3S.C8H10O2S.C5H12O2.3Ir/c1-3-12-29(13-4-1)34-25-35(30-14-5-2-6-15-30)27-36(26-34)32-17-11-16-31(24-32)33-22-23-41-39-20-8-7-18-37(39)38-19-9-10-21-40(38)42(41)28-33;1-16-14-19-10-5-6-13-21(19)23-22(16)20-12-7-11-18(15-20)17-8-3-2-4-9-17;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-7-8(6(2)11-5)10-4-3-9-7;1-4(6)3-5(2)7;;;/h1-28H;2-11,13-15H,1H3;1-9,11-13H;5*1-6,8-9H;4-8H,3H2,1-2H3,(H,11,12,13);3-4H2,1-2H3;4-7H,3H2,1-2H3;;;/q;7*-1;;;;;2*+3
InChIKeySVGYIMKHNVQVIN-UHFFFAOYSA-N
MW2893.63 g/mol
LogP39.16
Rot. Bonds18

About 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)

4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine) (PubChem CID 161230017) has the molecular formula C159H132Ir3N7O7S2- and a molecular weight of 2893.63 g/mol. Its IUPAC name is 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine).

Molecular Properties

Compound Name4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)
PubChem CID161230017
Molecular FormulaC159H132Ir3N7O7S2-
Molecular Weight2893.63 g/mol
Exact Mass2893.85
IUPAC Name4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)
SMILESCC(O)CC(C)O.CCC(C)c1ccc(S(=O)(=O)O)cc1.Cc1cc2ccccc2nc1-c1[c-]ccc(-c2ccccc2)c1.Cc1sc(C)c2c1OCCO2.[Ir+3].[Ir+3].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C42H28.C22H16N.C17H12N.5C11H8N.C10H14O3S.C8H10O2S.C5H12O2.3Ir/c1-3-12-29(13-4-1)34-25-35(30-14-5-2-6-15-30)27-36(26-34)32-17-11-16-31(24-32)33-22-23-41-39-20-8-7-18-37(39)38-19-9-10-21-40(38)42(41)28-33;1-16-14-19-10-5-6-13-21(19)23-22(16)20-12-7-11-18(15-20)17-8-3-2-4-9-17;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-7-8(6(2)11-5)10-4-3-9-7;1-4(6)3-5(2)7;;;/h1-28H;2-11,13-15H,1H3;1-9,11-13H;5*1-6,8-9H;4-8H,3H2,1-2H3,(H,11,12,13);3-4H2,1-2H3;4-7H,3H2,1-2H3;;;/q;7*-1;;;;;2*+3
InChIKeySVGYIMKHNVQVIN-UHFFFAOYSA-N
XLogP39.16
TPSA203.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002893.63
LogP ≤ 539.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine) with MolForge

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Related Compounds

1-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-[3,5-bis(3,5-diphenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]isoquinoline;tris(iridium);tris(1-phenylisoquinoline)
CID 159344194
2-[3-[3-[3,5-bis(3,5-dipyridin-3-ylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;1-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]isoquinoline;2-[3-[3-(3,5-diphenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);tris(1-phenylisoquinoline);2-phenylpyridine
CID 157485736
6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766350
N-[4-[3,5-bis[4-(N-(3-methylphenyl)anilino)phenyl]phenyl]phenyl]-3-methyl-N-phenylaniline;4-butan-2-ylbenzenesulfonate;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;N,N-diphenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline;hydron;methane;4-N-naphthalen-1-yl-1-N,1-N-bis[4-(N-naphthalen-1-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;propane;4-trichlorosilylaniline
CID 158409638
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-[3-[3-(3-naphthalen-1-yl-5-phenylphenyl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 159380882
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
15-dibenzofuran-4-yl-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;3-(6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaen-15-yl)-4-hydroxypent-3-en-2-one;tris(iridium);15-[3-(5-methyl-4-phenyl-2-pyridinyl)benzene-4-id-1-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene;32-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-53,58-diazatetradecacyclo[50.2.2.27,54.28,11.212,15.221,24.240,43.244,47.248,51.116,20.125,29.130,34.135,39.04,57]tetraheptaconta-1(54),2,4(57),5,7(58),8(74),9,11(73),12(72),13,15(71),16(70),17,19,21(69),22,24(68),25(67),26,28,30,32,34(66),35,37,39(65),40,42,44,46,48,50,52,55,59,61,63-heptatriacontaene;1-phenyl-2H-naphthalen-2-ide;bis(2-phenylpyridine);22-(3-pyridin-2-ylbenzene-4-id-1-yl)-52,55-diazatridecacyclo[41.8.4.22,5.211,14.230,33.239,42.16,10.115,19.120,24.125,29.134,38.046,54.049,53]octahexaconta-1(52),2(68),3,5(67),6,8,10(66),11(65),12,14(64),15(63),16,18,20(62),21,23,25,27,29(61),30,32,34(58),35,37,39,41,43(55),44,46(54),47,49(53),50,56,59-tetratriacontaene;15-[6-(4-triphenylen-2-ylphenyl)dibenzothiophen-4-yl]-6,9,12,18,21,24-hexaoxa-15,38,41-triazahexacyclo[27.8.4.22,5.225,28.032,40.035,39]pentatetraconta-1(38),2(45),3,5(44),25(43),26,28(42),29(41),30,32(40),33,35(39),36-tridecaene
CID 161008084
6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766354
2-[3-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 140587213
iridium;2-phenylpyridine;9-phenyl-3-[3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]carbazole
CID 153423282
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)?
The IUPAC name of 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine) (CID 161230017) is 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine).
What is the SMILES notation for 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)?
The canonical SMILES for 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine) is CC(O)CC(C)O.CCC(C)c1ccc(S(=O)(=O)O)cc1.Cc1cc2ccccc2nc1-c1[c-]ccc(-c2ccccc2)c1.Cc1sc(C)c2c1OCCO2.[Ir+3].[Ir+3].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.
What is the InChIKey of 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)?
The InChIKey is SVGYIMKHNVQVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28.C22H16N.C17H12N.5C11H8N.C10H14O3S.C8H10O2S.C5H12O2.3Ir/c1-3-12-29(13-4-1)34-25-35(30-14-5-2-6-15-30)27-36(26-34)32-17-11-16-31(24-32)33-22-23-41-39-20-8-7-18-37(39)38-19-9-10-21-40(38)42(41)28-33;1-16-14-19-10-5-6-13-21(19)23-22(16)20-12-7-11-18(15-20)17-8-3-2-4-9-17;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;5*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-8(2)9-4-6-10(7-5-9)14(11,12)13;1-5-7-8(6(2)11-5)10-4-3-9-7;1-4(6)3-5(2)7;;;/h1-28H;2-11,13-15H,1H3;1-9,11-13H;5*1-6,8-9H;4-8H,3H2,1-2H3,(H,11,12,13);3-4H2,1-2H3;4-7H,3H2,1-2H3;;;/q;7*-1;;;;;2*+3.
What are the key properties of 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine)?
4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine) has a molecular weight of 2893.63 g/mol, XLogP of 39.16, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylbenzenesulfonic acid;5,7-dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine;2-[3-(3,5-diphenylphenyl)phenyl]triphenylene;iridium;bis(iridium(3+));3-methyl-2-(3-phenylbenzene-6-id-1-yl)quinoline;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;pentakis(2-phenylpyridine) is sourced from PubChem (CID 161230017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).