CID 158344229

C367H309F5Ir6N30O10Pt-2 — CID 158344229

IUPAC—
SMILESC1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=C/C(C)=N/c1ccccc1)[N-]c1ccccc1.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.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[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].[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.C17H14N2O.C17H17N2.C16H9F3N.C15H8F2N.C15H10NO.C15H10N.C14H12N2.2C12H10N.C11H8N.3C5H8O2.6Ir.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;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;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;2-9,15H,10H2,1H3;3-13H,1-2H3;1-5,7-10H;1-5,7-9H;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;;;;;;;/q;-1;6*+1;-1;;5*-1;;+1;2*-1;;;;;;;;;;/b;;;;;;;;;;14-13?,19-15+;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;
InChIKeyARRCFJWYFRWLAK-ZTJMRPDJSA-N
MW6751.13 g/mol
LogP85.30
Rot. Bonds29

About CID 158344229

CID 158344229 (PubChem CID 158344229) has the molecular formula C367H309F5Ir6N30O10Pt-2 and a molecular weight of 6751.13 g/mol.

Molecular Properties

Compound NameCID 158344229
PubChem CID158344229
Molecular FormulaC367H309F5Ir6N30O10Pt-2
Molecular Weight6751.13 g/mol
Exact Mass6751.24
IUPAC Name—
SMILESC1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=C/C(C)=N/c1ccccc1)[N-]c1ccccc1.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.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[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].[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.C17H14N2O.C17H17N2.C16H9F3N.C15H8F2N.C15H10NO.C15H10N.C14H12N2.2C12H10N.C11H8N.3C5H8O2.6Ir.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;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;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;2-9,15H,10H2,1H3;3-13H,1-2H3;1-5,7-10H;1-5,7-9H;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;;;;;;;/q;-1;6*+1;-1;;5*-1;;+1;2*-1;;;;;;;;;;/b;;;;;;;;;;14-13?,19-15+;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;
InChIKeyARRCFJWYFRWLAK-ZTJMRPDJSA-N
XLogP85.30
TPSA410.47 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds29
Heavy Atoms419
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006751.13
LogP ≤ 585.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

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Related Compounds

CID 157095175
CID 157095175
CID 157119212
CID 157119212
6-(8-carbazol-9-yldibenzofuran-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-(3-carbazol-9-ylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-(3-carbazol-9-ylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-(2-carbazol-9-ylpropan-2-yl)-3-(trifluoromethyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;9-[3-(9-ethylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;octakis(iridium);6-[3-(9-phenylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-[3-(9-pyridin-2-ylcarbazol-3-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 157367560
CID 157577700
CID 157577700
CID 157919034
CID 157919034
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 158383484
CID 158383484
CID 158684942
CID 158684942
CID 158737910
CID 158737910
CID 158874289
CID 158874289
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;bis(4-hydroxypent-3-en-2-one);octakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(3H-naphthalen-3-id-2-yl)isoquinoline;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158894212
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxypent-3-en-2-one;pentakis(iridium);1-methyl-3-phenyl-2H-benzimidazol-2-ide;3-phenylisoquinoline;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 159365466

Frequently Asked Questions

What is the IUPAC name of CID 158344229?
The IUPAC name of CID 158344229 (CID 158344229) is not available.
What is the SMILES notation for CID 158344229?
The canonical SMILES for CID 158344229 is C1=CC2=CN3c4ccccc4CC3N2C=C1.C=C1Oc2ccccc2[C-]=C1c1ccccn1.CC(=C/C(C)=N/c1ccccc1)[N-]c1ccccc1.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.CN1C=CN2c3c(ccc4c3oc3ccccc34)CC12.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.Fc1c[c-]c(-c2nccc3ccccc23)c(F)c1.[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].[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 158344229?
The InChIKey is ARRCFJWYFRWLAK-ZTJMRPDJSA-N. The full InChI is InChI=1S/C30H32N2O2.C27H18N.C25H21N2.C24H17N2.C24H19N2.C22H25N2.C20H15N2.C18H16N3.C18H14N.C17H14N2O.C17H17N2.C16H9F3N.C15H8F2N.C15H10NO.C15H10N.C14H12N2.2C12H10N.C11H8N.3C5H8O2.6Ir.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;1-18-8-9-19-15(18)10-11-6-7-13-12-4-2-3-5-14(12)20-17(13)16(11)19;1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;16-11-5-6-13(14(17)9-11)15-12-4-2-1-3-10(12)7-8-18-15;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;2-9,15H,10H2,1H3;3-13H,1-2H3;1-5,7-10H;1-5,7-9H;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;;;;;;;/q;-1;6*+1;-1;;5*-1;;+1;2*-1;;;;;;;;;;/b;;;;;;;;;;14-13?,19-15+;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;1D,2D,3D,4D,5D,6D,7D,8D;;;;;;;;;;;;.
What are the key properties of CID 158344229?
CID 158344229 has a molecular weight of 6751.13 g/mol, XLogP of 85.30, 29 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158344229 is sourced from PubChem (CID 158344229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).