bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol

C166H167Ir6N11O13PtS2-6 — CID 157182368

IUPACbis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol
SMILESC.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(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H44N4.C18H16N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.6C5H8O2.CH4.6Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;6*1-4(6)3-5(2)7;;;;;;;;/h17-20H,9-16H2,1-8H3;4-9,11H,1-3H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;6*3,6H,1-2H3;1H4;;;;;;;/q;6*-1;;;;;;;;;;;;;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;;;;;;;
InChIKeyATWCYVSZDWCBLT-VHKWJPQGSA-N
MW3936.74 g/mol
LogP42.17
Rot. Bonds20

About bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol

bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol (PubChem CID 157182368) has the molecular formula C166H167Ir6N11O13PtS2-6 and a molecular weight of 3936.74 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol.

Molecular Properties

Compound Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol
PubChem CID157182368
Molecular FormulaC166H167Ir6N11O13PtS2-6
Molecular Weight3936.74 g/mol
Exact Mass3938.96
IUPAC Namebis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol
SMILESC.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(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H44N4.C18H16N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.6C5H8O2.CH4.6Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;6*1-4(6)3-5(2)7;;;;;;;;/h17-20H,9-16H2,1-8H3;4-9,11H,1-3H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;6*3,6H,1-2H3;1H4;;;;;;;/q;6*-1;;;;;;;;;;;;;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;;;;;;;
InChIKeyATWCYVSZDWCBLT-VHKWJPQGSA-N
XLogP42.17
TPSA383.70 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds20
Heavy Atoms199
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003936.74
LogP ≤ 542.17
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol?
The IUPAC name of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol (CID 157182368) is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol.
What is the SMILES notation for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol?
The canonical SMILES for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol is C.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(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol?
The InChIKey is ATWCYVSZDWCBLT-VHKWJPQGSA-N. The full InChI is InChI=1S/C36H44N4.C18H16N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.6C5H8O2.CH4.6Ir.Pt/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;6*1-4(6)3-5(2)7;;;;;;;;/h17-20H,9-16H2,1-8H3;4-9,11H,1-3H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;6*3,6H,1-2H3;1H4;;;;;;;/q;6*-1;;;;;;;;;;;;;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol?
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol has a molecular weight of 3936.74 g/mol, XLogP of 42.17, 20 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);methane;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol is sourced from PubChem (CID 157182368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).