CID 160594212

C224H185FIr6N14O8PtS2-6 — CID 160594212

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)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.Fc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3c(C)c([2H])c([2H])c([2H])c3C([2H])([2H])[2H])c([2H])nc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C54H35N3.C28H27N2.C24H19N2.C21H18NS.C19H16N.C17H11FN.C17H11N2.C13H8NS.C11H8N.4C5H8O2.6Ir.Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;18-16-9-6-13(7-10-16)15-8-11-17(19-12-15)14-4-2-1-3-5-14;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-4(6)3-5(2)7;;;;;;;/h1-35H;7-12,14-16H,1-6H3;4-9,11-14H,1-3H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-12H;2-7,9-10H,1H3;1-4,6-9H;1-6,8-9H;4*3,6H,1-2H3;;;;;;;/q-2;3*-1;+1;4*-1;;;;;;;;;;;+2/i;;2D3,4D,5D,6D,7D,8D,9D,11D,12D,13D,14D;;;;;;;;;;;;;;;;;
InChIKeyTUUICIAWGVGMIY-AKEGYUBESA-N
MW4645.63 g/mol
LogP54.29
Rot. Bonds20

About CID 160594212

CID 160594212 (PubChem CID 160594212) has the molecular formula C224H185FIr6N14O8PtS2-6 and a molecular weight of 4645.63 g/mol.

Molecular Properties

Compound NameCID 160594212
PubChem CID160594212
Molecular FormulaC224H185FIr6N14O8PtS2-6
Molecular Weight4645.63 g/mol
Exact Mass4647.22
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)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.Fc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3c(C)c([2H])c([2H])c([2H])c3C([2H])([2H])[2H])c([2H])nc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12
InChIInChI=1S/C54H35N3.C28H27N2.C24H19N2.C21H18NS.C19H16N.C17H11FN.C17H11N2.C13H8NS.C11H8N.4C5H8O2.6Ir.Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;18-16-9-6-13(7-10-16)15-8-11-17(19-12-15)14-4-2-1-3-5-14;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-4(6)3-5(2)7;;;;;;;/h1-35H;7-12,14-16H,1-6H3;4-9,11-14H,1-3H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-12H;2-7,9-10H,1H3;1-4,6-9H;1-6,8-9H;4*3,6H,1-2H3;;;;;;;/q-2;3*-1;+1;4*-1;;;;;;;;;;;+2/i;;2D3,4D,5D,6D,7D,8D,9D,11D,12D,13D,14D;;;;;;;;;;;;;;;;;
InChIKeyTUUICIAWGVGMIY-AKEGYUBESA-N
XLogP54.29
TPSA302.52 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms256
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004645.63
LogP ≤ 554.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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Related Compounds

CID 159200461
CID 159200461
CID 160958466
CID 160958466
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
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;5-(4-fluorophenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);3-phenyl-[1]benzofuro[3,2-c]pyridine;bis(2-phenylpyridine);4-phenylthieno[3,2-c]pyridine
CID 158795556
CID 159915211
CID 159915211
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;4-(4-tert-butylbenzene-6-id-1-yl)thieno[3,2-c]quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-phenylthieno[3,2-c]pyridine
CID 159746682
CID 157249595
CID 157249595
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,6-dimethylphenyl)-3-(3,5-dimethylphenyl)pyrazine;4-hydroxypent-3-en-2-one;iridium;iridium(3+);2-phenyl-3,9-dihydrofluoren-3-ide;2-phenylpyridine;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 158073881
CID 158078780
CID 158078780
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;tris(4-hydroxypent-3-en-2-one);(Z)-4-hydroxypent-3-en-2-one;(6-iminocyclohexa-2,4-dien-1-ylidene)azanide;tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;3-methyl-2-phenylquinoline;2H-naphthalen-2-id-1-amine;1-phenylisoquinoline;N-phenyl-6-phenyl-N-(6-phenyl-2-pyridinyl)pyridin-2-amine;platinum;platinum(2+)
CID 157455367
[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)
CID 162057448
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 158273404

Frequently Asked Questions

What is the IUPAC name of CID 160594212?
The IUPAC name of CID 160594212 (CID 160594212) is not available.
What is the SMILES notation for CID 160594212?
The canonical SMILES for CID 160594212 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)(C)c1c[c-]c(-c2nc3ccccc3c3sccc23)cc1.CC1(C)c2cccc3c2-c2c4c1cccc4cc[n+]2C3.Cc1[c-]c(-c2ncc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.Cc1cnc2c3[c-]cccc3c3ccccc3c2n1.Fc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[2H]c1[c-]c2c(c([2H])c1[2H])c1c([2H])c(C)c([2H])c([2H])c1n1c(-c3c(C)c([2H])c([2H])c([2H])c3C([2H])([2H])[2H])c([2H])nc21.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+2].[c-]1c(-c2ccccn2)ccc2c1N1c3[c-]c(-c4ccccn4)ccc3C(c3ccccc3)(c3ccccc3)c3cccc(c31)C2(c1ccccc1)c1ccccc1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2sccc12.
What is the InChIKey of CID 160594212?
The InChIKey is TUUICIAWGVGMIY-AKEGYUBESA-N. The full InChI is InChI=1S/C54H35N3.C28H27N2.C24H19N2.C21H18NS.C19H16N.C17H11FN.C17H11N2.C13H8NS.C11H8N.4C5H8O2.6Ir.Pt/c1-5-18-40(19-6-1)53(41-20-7-2-8-21-41)44-32-30-38(48-28-13-15-34-55-48)36-50(44)57-51-37-39(49-29-14-16-35-56-49)31-33-45(51)54(42-22-9-3-10-23-42,43-24-11-4-12-25-43)47-27-17-26-46(53)52(47)57;1-17-10-18(2)13-23(12-17)27-28(24-14-19(3)11-20(4)15-24)30-25(16-29-27)26-21(5)8-7-9-22(26)6;1-15-11-12-21-20(13-15)18-9-4-5-10-19(18)24-25-14-22(26(21)24)23-16(2)7-6-8-17(23)3;1-21(2,3)15-10-8-14(9-11-15)19-17-12-13-23-20(17)16-6-4-5-7-18(16)22-19;1-19(2)14-7-3-5-12-9-10-20-11-13-6-4-8-15(19)17(13)18(20)16(12)14;18-16-9-6-13(7-10-16)15-8-11-17(19-12-15)14-4-2-1-3-5-14;1-11-10-18-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)17(16)19-11;1-2-4-10(5-3-1)13-11-7-9-15-12(11)6-8-14-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;4*1-4(6)3-5(2)7;;;;;;;/h1-35H;7-12,14-16H,1-6H3;4-9,11-14H,1-3H3;4-8,10-13H,1-3H3;3-10H,11H2,1-2H3;1-4,6-12H;2-7,9-10H,1H3;1-4,6-9H;1-6,8-9H;4*3,6H,1-2H3;;;;;;;/q-2;3*-1;+1;4*-1;;;;;;;;;;;+2/i;;2D3,4D,5D,6D,7D,8D,9D,11D,12D,13D,14D;;;;;;;;;;;;;;;;;.
What are the key properties of CID 160594212?
CID 160594212 has a molecular weight of 4645.63 g/mol, XLogP of 54.29, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160594212 is sourced from PubChem (CID 160594212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).