tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide

C91H87Ir3N9O7-6 — CID 157112813

IUPACtris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C[N-]Cc1ccccn1)c1[c-]c(-c2nccc3ccccc23)ccc1.[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)cccc1C(C[N-]Cc1ccccn1)c1ccccc1.[c-]1c(OC[N-]Cc2ccccn2)cccc1-c1nccc2ccccc12
InChIInChI=1S/C29H23N3.C25H23N3.C22H17N3O.3C5H8O2.3Ir/c1-2-9-22(10-3-1)28(21-30-20-26-14-6-7-17-31-26)24-12-8-13-25(19-24)29-27-15-5-4-11-23(27)16-18-32-29;1-25(2,18-26-17-22-11-5-6-14-27-22)21-10-7-9-20(16-21)24-23-12-4-3-8-19(23)13-15-28-24;1-2-10-21-17(6-1)11-13-25-22(21)18-7-5-9-20(14-18)26-16-23-15-19-8-3-4-12-24-19;3*1-4(6)3-5(2)7;;;/h1-18,28H,20-21H2;3-15H,17-18H2,1-2H3;1-13H,15-16H2;3*3,6H,1-2H3;;;/q3*-2;;;;;;
InChIKeyONKGQISCLHRKIE-UHFFFAOYSA-N
MW1995.40 g/mol
LogP20.86
Rot. Bonds22

About tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide

tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide (PubChem CID 157112813) has the molecular formula C91H87Ir3N9O7-6 and a molecular weight of 1995.40 g/mol. Its IUPAC name is tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide.

Molecular Properties

Compound Nametris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide
PubChem CID157112813
Molecular FormulaC91H87Ir3N9O7-6
Molecular Weight1995.40 g/mol
Exact Mass1996.56
IUPAC Nametris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C[N-]Cc1ccccn1)c1[c-]c(-c2nccc3ccccc23)ccc1.[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)cccc1C(C[N-]Cc1ccccn1)c1ccccc1.[c-]1c(OC[N-]Cc2ccccn2)cccc1-c1nccc2ccccc12
InChIInChI=1S/C29H23N3.C25H23N3.C22H17N3O.3C5H8O2.3Ir/c1-2-9-22(10-3-1)28(21-30-20-26-14-6-7-17-31-26)24-12-8-13-25(19-24)29-27-15-5-4-11-23(27)16-18-32-29;1-25(2,18-26-17-22-11-5-6-14-27-22)21-10-7-9-20(16-21)24-23-12-4-3-8-19(23)13-15-28-24;1-2-10-21-17(6-1)11-13-25-22(21)18-7-5-9-20(14-18)26-16-23-15-19-8-3-4-12-24-19;3*1-4(6)3-5(2)7;;;/h1-18,28H,20-21H2;3-15H,17-18H2,1-2H3;1-13H,15-16H2;3*3,6H,1-2H3;;;/q3*-2;;;;;;
InChIKeyONKGQISCLHRKIE-UHFFFAOYSA-N
XLogP20.86
TPSA240.77 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001995.40
LogP ≤ 520.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide?
The IUPAC name of tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide (CID 157112813) is tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide.
What is the SMILES notation for tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide?
The canonical SMILES for tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C[N-]Cc1ccccn1)c1[c-]c(-c2nccc3ccccc23)ccc1.[Ir].[Ir].[Ir].[c-]1c(-c2nccc3ccccc23)cccc1C(C[N-]Cc1ccccn1)c1ccccc1.[c-]1c(OC[N-]Cc2ccccn2)cccc1-c1nccc2ccccc12.
What is the InChIKey of tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide?
The InChIKey is ONKGQISCLHRKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3.C25H23N3.C22H17N3O.3C5H8O2.3Ir/c1-2-9-22(10-3-1)28(21-30-20-26-14-6-7-17-31-26)24-12-8-13-25(19-24)29-27-15-5-4-11-23(27)16-18-32-29;1-25(2,18-26-17-22-11-5-6-14-27-22)21-10-7-9-20(16-21)24-23-12-4-3-8-19(23)13-15-28-24;1-2-10-21-17(6-1)11-13-25-22(21)18-7-5-9-20(14-18)26-16-23-15-19-8-3-4-12-24-19;3*1-4(6)3-5(2)7;;;/h1-18,28H,20-21H2;3-15H,17-18H2,1-2H3;1-13H,15-16H2;3*3,6H,1-2H3;;;/q3*-2;;;;;;.
What are the key properties of tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide?
tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide has a molecular weight of 1995.40 g/mol, XLogP of 20.86, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxypent-3-en-2-one);tris(iridium);[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-methylpropyl]-(pyridin-2-ylmethyl)azanide;(3-isoquinolin-1-ylbenzene-2-id-1-yl)oxymethyl-(pyridin-2-ylmethyl)azanide;[2-(3-isoquinolin-1-ylbenzene-2-id-1-yl)-2-phenylethyl]-(pyridin-2-ylmethyl)azanide is sourced from PubChem (CID 157112813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).