2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione

C109H102Ir4N5O8S-3 — CID 157089244

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2
InChIInChI=1S/C24H18N.C16H12N.2C15H10N.C13H8NS.C11H20O2.3C5H8O2.4Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h3-10,12-15H,1-2H3;1-10H,11H2;1-7,9-11H;1-6,8-11H;1-8H;7H2,1-6H3;3*3,6H,1-2H3;;;;/q-1;+1;3*-1;;;;;;;;
InChIKeyPXKNDOAPSFXUDR-UHFFFAOYSA-N
MW2410.98 g/mol
LogP26.04
Rot. Bonds9

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 157089244) has the molecular formula C109H102Ir4N5O8S-3 and a molecular weight of 2410.98 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID157089244
Molecular FormulaC109H102Ir4N5O8S-3
Molecular Weight2410.98 g/mol
Exact Mass2412.60
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2
InChIInChI=1S/C24H18N.C16H12N.2C15H10N.C13H8NS.C11H20O2.3C5H8O2.4Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h3-10,12-15H,1-2H3;1-10H,11H2;1-7,9-11H;1-6,8-11H;1-8H;7H2,1-6H3;3*3,6H,1-2H3;;;;/q-1;+1;3*-1;;;;;;;;
InChIKeyPXKNDOAPSFXUDR-UHFFFAOYSA-N
XLogP26.04
TPSA201.48 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002410.98
LogP ≤ 526.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione (CID 157089244) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)CC(=O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.c1ccc2c(c1)C[n+]1ccc3ccccc3c1-2.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is PXKNDOAPSFXUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C16H12N.2C15H10N.C13H8NS.C11H20O2.3C5H8O2.4Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-3-7-14-12(5-1)9-10-17-11-13-6-2-4-8-15(13)16(14)17;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;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10(2,3)8(12)7-9(13)11(4,5)6;3*1-4(6)3-5(2)7;;;;/h3-10,12-15H,1-2H3;1-10H,11H2;1-7,9-11H;1-6,8-11H;1-8H;7H2,1-6H3;3*3,6H,1-2H3;;;;/q-1;+1;3*-1;;;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 2410.98 g/mol, XLogP of 26.04, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);8H-isoindolo[1,2-a]isoquinolin-7-ium;1-phenylisoquinoline;2-phenylquinoline;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 157089244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).