2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)

C99H105Ir2N9O3PtS-2 — CID 158369376

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)
SMILESCC(=O)C=C(C)O.CCc1c2[n-]c(c1CC)C=c1[n-]c(c(CC)c1CC)=Cc1[n-]c(c(CC)c1CC)C=c1[n-]c(c(CC)c1CC)=C2.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[Ir].[Ir].[Pt+4].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H44N4.C30H35N3O.C15H10N.C13H8NS.C5H8O2.2Ir.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;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;/h17-20H,9-16H2,1-8H3;9-10,15-18H,11-14H2,1-7H3;1-7,9-11H;1-8H;3,6H,1-2H3;;;/q-4;;2*-1;;;;+4/b;10-9+,25-21-;;;;;;
InChIKeyLEFSAJKZTHAXGY-JINANLCPSA-N
MW2080.57 g/mol
LogP19.55
Rot. Bonds13

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+) (PubChem CID 158369376) has the molecular formula C99H105Ir2N9O3PtS-2 and a molecular weight of 2080.57 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+).

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)
PubChem CID158369376
Molecular FormulaC99H105Ir2N9O3PtS-2
Molecular Weight2080.57 g/mol
Exact Mass2080.70
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)
SMILESCC(=O)C=C(C)O.CCc1c2[n-]c(c1CC)C=c1[n-]c(c(CC)c1CC)=Cc1[n-]c(c(CC)c1CC)C=c1[n-]c(c(CC)c1CC)=C2.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[Ir].[Ir].[Pt+4].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C36H44N4.C30H35N3O.C15H10N.C13H8NS.C5H8O2.2Ir.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;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;/h17-20H,9-16H2,1-8H3;9-10,15-18H,11-14H2,1-7H3;1-7,9-11H;1-8H;3,6H,1-2H3;;;/q-4;;2*-1;;;;+4/b;10-9+,25-21-;;;;;;
InChIKeyLEFSAJKZTHAXGY-JINANLCPSA-N
XLogP19.55
TPSA160.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002080.57
LogP ≤ 519.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+) (CID 158369376) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+).
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+) is CC(=O)C=C(C)O.CCc1c2[n-]c(c1CC)C=c1[n-]c(c(CC)c1CC)=Cc1[n-]c(c(CC)c1CC)C=c1[n-]c(c(CC)c1CC)=C2.[C-]#[N+]/C(C#N)=C1/C=C(/C=C/c2cc3c4c(c2)C(C)(C)CCN4CCC3(C)C)OC(C(C)(C)C)=C1.[Ir].[Ir].[Pt+4].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)?
The InChIKey is LEFSAJKZTHAXGY-JINANLCPSA-N. The full InChI is InChI=1S/C36H44N4.C30H35N3O.C15H10N.C13H8NS.C5H8O2.2Ir.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;1-28(2,3)26-18-21(25(19-31)32-8)17-22(34-26)10-9-20-15-23-27-24(16-20)30(6,7)12-14-33(27)13-11-29(23,4)5;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;;;/h17-20H,9-16H2,1-8H3;9-10,15-18H,11-14H2,1-7H3;1-7,9-11H;1-8H;3,6H,1-2H3;;;/q-4;;2*-1;;;;+4/b;10-9+,25-21-;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+)?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+) has a molecular weight of 2080.57 g/mol, XLogP of 19.55, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;(2Z)-2-[2-tert-butyl-6-[(E)-2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyran-4-ylidene]-2-isocyanoacetonitrile;4-hydroxypent-3-en-2-one;bis(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-21,22,23,24-tetraide;1-phenylisoquinoline;platinum(4+) is sourced from PubChem (CID 158369376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).