CID 159883268

C319H274F3Ir5N25O9Pt — CID 159883268

IUPAC—
SMILESC.C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChIInChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C16H9F3N.C15H10NO.C15H10N.C14H12N2.2C12H10N.C11H8N.3C5H8O2.CH4.5Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;/h7-18,33-34H,1-6H3;1-14,16-19H;4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;2-9H,1H2;1-7,9-11H;1-8,10,14H,9H2;1-8H,9H2;2-5,7-9H,1H3;1-6,8-9H;3*3,6H,1-2H3;1H4;;;;;;/q;-1;6*+1;4*-1;;+1;2*-1;;;;;;;;;;/i;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;
InChIKeyXJLQBWIQYMCQIU-CIUVBROLSA-N
MW5823.07 g/mol
LogP72.88
Rot. Bonds24

About CID 159883268

CID 159883268 (PubChem CID 159883268) has the molecular formula C319H274F3Ir5N25O9Pt and a molecular weight of 5823.07 g/mol.

Molecular Properties

Compound NameCID 159883268
PubChem CID159883268
Molecular FormulaC319H274F3Ir5N25O9Pt
Molecular Weight5823.07 g/mol
Exact Mass5823.00
IUPAC Name—
SMILESC.C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2
InChIInChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C16H9F3N.C15H10NO.C15H10N.C14H12N2.2C12H10N.C11H8N.3C5H8O2.CH4.5Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;/h7-18,33-34H,1-6H3;1-14,16-19H;4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;2-9H,1H2;1-7,9-11H;1-8,10,14H,9H2;1-8H,9H2;2-5,7-9H,1H3;1-6,8-9H;3*3,6H,1-2H3;1H4;;;;;;/q;-1;6*+1;4*-1;;+1;2*-1;;;;;;;;;;/i;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;
InChIKeyXJLQBWIQYMCQIU-CIUVBROLSA-N
XLogP72.88
TPSA351.50 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds24
Heavy Atoms362
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005823.07
LogP ≤ 572.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

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Related Compounds

CID 157095175
CID 157095175
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(2H-dibenzofuran-2-id-3-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
CID 157398628
CID 157462522
CID 157462522
CID 157617296
CID 157617296
1-(4-tert-butylphenyl)-2-(8-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(2,6-dimethyl-4-pyridinyl)-2-(7-fluoro-1-methyl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)-1-naphthalen-1-ylbenzimidazole;2-(7-fluoro-8-phenyl-3H-dibenzofuran-3-id-4-yl)-1-(4-phenylphenyl)benzimidazole;1-(4-fluoro-3-phenylphenyl)-2-[1-fluoro-7-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;octakis(iridium);1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;1-naphthalen-2-yl-2-(1,6,8-trifluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;1-(2-phenylphenyl)-2-[7-(trifluoromethyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]benzimidazole;octakis(trimethyl-(6-phenyl-3-pyridinyl)germane)
CID 158079780
CID 158157518
CID 158157518
CID 158239006
CID 158239006
CID 158344229
CID 158344229
CID 158383484
CID 158383484
CID 158431192
CID 158431192
CID 158636196
CID 158636196
CID 158874289
CID 158874289

Frequently Asked Questions

What is the IUPAC name of CID 159883268?
The IUPAC name of CID 159883268 (CID 159883268) is not available.
What is the SMILES notation for CID 159883268?
The canonical SMILES for CID 159883268 is C.C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+]2c1-c1ccccc1C2.CC(C)n1nc2c3ccccc3c3cccc4c3c2[n+]1C4.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[2H]c1c([2H])c([2H])c2c(c1[2H])C[n+]1c([2H])c([2H])c([2H])c([2H])c1-2.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1cc(-c2ccccc2)c2cc(-c3ccccc3)ccc2n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1.c1ccc2c(c1)C[n+]1c-2n(-c2cccc3ccccc23)c2ccccc21.c1ccc2c(c1)C[n+]1ccn(-c3cccc4ccccc34)c1-2.
What is the InChIKey of CID 159883268?
The InChIKey is XJLQBWIQYMCQIU-CIUVBROLSA-N. The full InChI is InChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C16H9F3N.C15H10NO.C15H10N.C14H12N2.2C12H10N.C11H8N.3C5H8O2.CH4.5Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-4-10-20(11-5-1)23-16-17-26-25(18-23)24(21-12-6-2-7-13-21)19-27(28-26)22-14-8-3-9-15-22;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-11-19-17(8-1)10-7-15-21(19)26-23-14-6-5-13-22(23)25-16-18-9-2-4-12-20(18)24(25)26;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-15(2)18-10-7-11-19(16(3)4)21(18)24-13-12-23-14-17-8-5-6-9-20(17)22(23)24;1-3-9-17-15(6-1)8-5-11-19(17)22-13-12-21-14-16-7-2-4-10-18(16)20(21)22;1-11(2)21-19-17-15-8-4-3-7-13(15)14-9-5-6-12-10-20(21)18(17)16(12)14;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-11-13(14-7-4-5-9-16-14)10-12-6-2-3-8-15(12)17-11;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-13-11(5-1)9-14-15-8-4-3-6-12(15)10-16(13)14;1-2-6-11-10(5-1)9-13-8-4-3-7-12(11)13;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;/h7-18,33-34H,1-6H3;1-14,16-19H;4-12,14H,13H2,1-3H3;1-15H,16H2;1-17H,18H2;5-13,15-16H,14H2,1-4H3;1-13H,14H2;3-9,11H,10H2,1-2H3;3-6,8-11H,1-2H3;1-5,7-10H;2-9H,1H2;1-7,9-11H;1-8,10,14H,9H2;1-8H,9H2;2-5,7-9H,1H3;1-6,8-9H;3*3,6H,1-2H3;1H4;;;;;;/q;-1;6*+1;4*-1;;+1;2*-1;;;;;;;;;;/i;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;.
What are the key properties of CID 159883268?
CID 159883268 has a molecular weight of 5823.07 g/mol, XLogP of 72.88, 24 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159883268 is sourced from PubChem (CID 159883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).