CID 159938035

C265H250Ir7N19O9Pt-5 — CID 159938035

IUPAC—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cc[c-]c2c4c13.Cc1[c-]c(-c2ccc3c(C)cc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(C)ccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)nc1-c1[c-]cccc1.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1/C=N/c1ccccc1/N=C/c1[c-]cccc1.c1cc[n+]2c(c1)-c1c3ccc(c1C2)CCc1ccc(cc1)CC3
InChIInChI=1S/C29H24N2.C23H18N2O.C22H20N.2C21H23N2.C20H14N2.C19H18N.2C18H15N2.3C18H16N.4C5H8O2.7Ir.Pt/c1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-2-14-23-15-20-18-10-8-16-4-6-17(7-5-16)9-11-19(13-12-18)22(20)21(23)3-1;2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-12-7-13(2)10-16(9-12)18-6-5-17-15(4)8-14(3)11-19(17)20-18;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;1-13-12-14(2)18(16-10-6-7-11-19-16)20-17(13)15-8-4-3-5-9-15;1-12-4-6-17-15(9-12)5-7-18(19-17)16-10-13(2)8-14(3)11-16;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;4*1-4(6)3-5(2)7;;;;;;;;/h3-17,19-21H,1-2H3;4-8,10-13H,1-3H3;1-7,12-14H,8-11,15H2;2*5-9,11-16H,1-4H3;1-9,11,13-16H;5-9,11H,1-4H3;3-11H,1-2H3;3-8,10-12H,1-2H3;4-10H,1-3H3;4-9,11H,1-3H3;4-10H,1-3H3;4*3,6H,1-2H3;;;;;;;;/q2*-2;+1;2*-1;-2;6*-1;;;;;;;;;;2*+3;+2/b;;;;;21-15+,22-16+;;;;;;;;;;;;;;;;;;
InChIKeyQMGIYRUIYMEMNB-HUOXDWSPSA-N
MW5385.64 g/mol
LogP64.06
Rot. Bonds28

About CID 159938035

CID 159938035 (PubChem CID 159938035) has the molecular formula C265H250Ir7N19O9Pt-5 and a molecular weight of 5385.64 g/mol.

Molecular Properties

Compound NameCID 159938035
PubChem CID159938035
Molecular FormulaC265H250Ir7N19O9Pt-5
Molecular Weight5385.64 g/mol
Exact Mass5387.68
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cc[c-]c2c4c13.Cc1[c-]c(-c2ccc3c(C)cc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(C)ccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)nc1-c1[c-]cccc1.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1/C=N/c1ccccc1/N=C/c1[c-]cccc1.c1cc[n+]2c(c1)-c1c3ccc(c1C2)CCc1ccc(cc1)CC3
InChIInChI=1S/C29H24N2.C23H18N2O.C22H20N.2C21H23N2.C20H14N2.C19H18N.2C18H15N2.3C18H16N.4C5H8O2.7Ir.Pt/c1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-2-14-23-15-20-18-10-8-16-4-6-17(7-5-16)9-11-19(13-12-18)22(20)21(23)3-1;2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-12-7-13(2)10-16(9-12)18-6-5-17-15(4)8-14(3)11-19(17)20-18;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;1-13-12-14(2)18(16-10-6-7-11-19-16)20-17(13)15-8-4-3-5-9-15;1-12-4-6-17-15(9-12)5-7-18(19-17)16-10-13(2)8-14(3)11-16;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;4*1-4(6)3-5(2)7;;;;;;;;/h3-17,19-21H,1-2H3;4-8,10-13H,1-3H3;1-7,12-14H,8-11,15H2;2*5-9,11-16H,1-4H3;1-9,11,13-16H;5-9,11H,1-4H3;3-11H,1-2H3;3-8,10-12H,1-2H3;4-10H,1-3H3;4-9,11H,1-3H3;4-10H,1-3H3;4*3,6H,1-2H3;;;;;;;;/q2*-2;+1;2*-1;-2;6*-1;;;;;;;;;;2*+3;+2/b;;;;;21-15+,22-16+;;;;;;;;;;;;;;;;;;
InChIKeyQMGIYRUIYMEMNB-HUOXDWSPSA-N
XLogP64.06
TPSA342.66 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms301
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005385.64
LogP ≤ 564.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

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Related Compounds

CID 161165163
CID 161165163
CID 159844594
CID 159844594
2-(3,5-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;3,5-dimethyl-2,6-di(phenyl)pyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;heptakis(4-hydroxypent-3-en-2-one);octakis(iridium);iridium(3+);4-methyl-3-(3-methylbenzene-6-id-1-yl)isoquinoline;3-phenylisoquinoline;1-phenyl-N-[2-(phenylmethylideneamino)phenyl]methanimine;N-(2-phenylphenyl)-1-(3-pyridin-2-ylbenzene-2-id-1-yl)methanimine;2-phenylpyridine;bis(platinum(2+))
CID 157188765
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;3,4-dimethyl-2,6-di(phenyl)pyridine;2-(2,3-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);1-phenyl-N-[2-(phenylmethylideneamino)phenyl]methanimine;platinum(2+)
CID 162038884
8-azoniapentacyclo[9.8.2.214,17.02,10.03,8]tricosa-1,3,5,7,10,14,16,20,22-nonaene;9H-[1]benzothiolo[3,2-b]pyridin-9-ide;4,5-bis(2-methylphenyl)-1-phenyl-3-phenyl-2H-imidazol-2-ide;10,14-diphenyl-6-phenyl-7,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(iridium);iridium(3+);2-phenylpyridine;trimethyl-[6-(3-trimethylsilylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 161135462
tris(5-[2-[3,5-bis[2-[6-(2-methylphenyl)-3-pyridinyl]ethyl]cyclohexyl]ethyl]-2-(2-methylphenyl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-phenylisoquinoline;N-(2-phenylphenyl)-1-(3-pyridin-2-ylbenzene-2-id-1-yl)methanimine;2-phenylpyridine;platinum(2+)
CID 162165675
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;5-(4-fluorophenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);octakis(iridium);2-(3-methyl-1H-naphthalen-1-id-2-yl)pyridine;2-(4-methyl-1H-naphthalen-1-id-2-yl)pyridine;3-phenyl-5H-indeno[1,2-c]pyridine;bis(2-phenylpyridine);4-phenylthieno[3,2-c]pyridine;platinum(2+);8,8,14,14-tetramethyl-N,N-bis(3-pyridin-2-ylbenzene-2-id-1-yl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 159130980
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole);1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;tris(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 158857908
1-(3,5-dimethylbenzene-6-id-1-yl)-5,7-di(propan-2-yl)isoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)-1H-naphthalen-1-ide;1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);tris(4-hydroxypent-3-en-2-one);octakis(iridium);methane;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;3-methyl-2-phenylpyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;9-phenyl-2-[(9-phenyl-1H-carbazol-1-id-2-yl)oxy]-1H-carbazol-1-ide;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine;platinum(2+);platinum(4+);trimethyl-(5-phenyl-2-phenyl-4-pyridinyl)silane
CID 162246432
1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-7,8-dimethyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;4-hydroxypent-3-en-2-one;iridium;iridium(3+);3-methyl-2-phenylpyridine;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;9-phenyl-2-[(9-phenyl-1H-carbazol-1-id-2-yl)oxy]-1H-carbazol-1-ide;platinum(2+);platinum(4+);trimethyl-(2-phenyl-5-phenylbenzene-4-id-1-yl)silane
CID 161210525
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-7,8-dimethyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 158088855
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;4-hydroxypent-3-en-2-one;tetrakis(iridium);methane;2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 158092695

Frequently Asked Questions

What is the IUPAC name of CID 159938035?
The IUPAC name of CID 159938035 (CID 159938035) is not available.
What is the SMILES notation for CID 159938035?
The canonical SMILES for CID 159938035 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1[CH-]N2c3c1cccc3C(C)(C)c1cccc3oc4cc[c-]c2c4c13.Cc1[c-]c(-c2ccc3c(C)cc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3cc(C)ccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2nccc3cc(C)ccc23)cc(C)c1.Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Cc1cc(C)c(-c2ccccn2)nc1-c1[c-]cccc1.Cc1ccccc1C1=C(c2ccccc2C)N(c2ccccc2)[CH-]N1c1[c-]cccc1.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1ccccc1/C=N/c1ccccc1/N=C/c1[c-]cccc1.c1cc[n+]2c(c1)-c1c3ccc(c1C2)CCc1ccc(cc1)CC3.
What is the InChIKey of CID 159938035?
The InChIKey is QMGIYRUIYMEMNB-HUOXDWSPSA-N. The full InChI is InChI=1S/C29H24N2.C23H18N2O.C22H20N.2C21H23N2.C20H14N2.C19H18N.2C18H15N2.3C18H16N.4C5H8O2.7Ir.Pt/c1-22-13-9-11-19-26(22)28-29(27-20-12-10-14-23(27)2)31(25-17-7-4-8-18-25)21-30(28)24-15-5-3-6-16-24;1-23(2)14-7-5-11-18-20(14)21-16(9-6-12-19(21)26-18)25-13-24(3)17-10-4-8-15(23)22(17)25;1-2-14-23-15-20-18-10-8-16-4-6-17(7-5-16)9-11-19(13-12-18)22(20)21(23)3-1;2*1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;1-3-9-17(10-4-1)15-21-19-13-7-8-14-20(19)22-16-18-11-5-2-6-12-18;1-12-7-13(2)10-16(9-12)18-6-5-17-15(4)8-14(3)11-19(17)20-18;1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;1-13-12-14(2)18(16-10-6-7-11-19-16)20-17(13)15-8-4-3-5-9-15;1-12-4-6-17-15(9-12)5-7-18(19-17)16-10-13(2)8-14(3)11-16;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-4-5-17-15(9-12)6-7-19-18(17)16-10-13(2)8-14(3)11-16;4*1-4(6)3-5(2)7;;;;;;;;/h3-17,19-21H,1-2H3;4-8,10-13H,1-3H3;1-7,12-14H,8-11,15H2;2*5-9,11-16H,1-4H3;1-9,11,13-16H;5-9,11H,1-4H3;3-11H,1-2H3;3-8,10-12H,1-2H3;4-10H,1-3H3;4-9,11H,1-3H3;4-10H,1-3H3;4*3,6H,1-2H3;;;;;;;;/q2*-2;+1;2*-1;-2;6*-1;;;;;;;;;;2*+3;+2/b;;;;;21-15+,22-16+;;;;;;;;;;;;;;;;;;.
What are the key properties of CID 159938035?
CID 159938035 has a molecular weight of 5385.64 g/mol, XLogP of 64.06, 28 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159938035 is sourced from PubChem (CID 159938035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).