tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one

C90H96Ir3N3O9-3 — CID 158891361

IUPACtris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one
SMILESCC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1cc[c-]c(-c2cc3c(cn2)-c2ccccc2C3=O)c1.Cc1cc[c-]c(-c2cc3c(cn2)C(=O)c2ccccc2-3)c1.Cc1cc[c-]c(-c2nccc3c2C(=O)c2ccccc2-3)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C19H12NO.3C11H20O2.3Ir/c1-12-5-4-6-13(9-12)18-10-16-17(11-20-18)14-7-2-3-8-15(14)19(16)21;1-12-5-4-6-13(9-12)18-10-16-14-7-2-3-8-15(14)19(21)17(16)11-20-18;1-12-5-4-6-13(11-12)18-17-15(9-10-20-18)14-7-2-3-8-16(14)19(17)21;3*1-8(2)5-10(12)7-11(13)6-9(3)4;;;/h3*2-5,7-11H,1H3;3*7-9,12H,5-6H2,1-4H3;;;/q3*-1;;;;;;
InChIKeySSJXAZQIHLJZIU-UHFFFAOYSA-N
MW1940.42 g/mol
LogP21.47
Rot. Bonds18

About tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one

tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one (PubChem CID 158891361) has the molecular formula C90H96Ir3N3O9-3 and a molecular weight of 1940.42 g/mol. Its IUPAC name is tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one.

Molecular Properties

Compound Nametris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one
PubChem CID158891361
Molecular FormulaC90H96Ir3N3O9-3
Molecular Weight1940.42 g/mol
Exact Mass1941.61
IUPAC Nametris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one
SMILESCC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1cc[c-]c(-c2cc3c(cn2)-c2ccccc2C3=O)c1.Cc1cc[c-]c(-c2cc3c(cn2)C(=O)c2ccccc2-3)c1.Cc1cc[c-]c(-c2nccc3c2C(=O)c2ccccc2-3)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C19H12NO.3C11H20O2.3Ir/c1-12-5-4-6-13(9-12)18-10-16-17(11-20-18)14-7-2-3-8-15(14)19(16)21;1-12-5-4-6-13(9-12)18-10-16-14-7-2-3-8-15(14)19(21)17(16)11-20-18;1-12-5-4-6-13(11-12)18-17-15(9-10-20-18)14-7-2-3-8-16(14)19(17)21;3*1-8(2)5-10(12)7-11(13)6-9(3)4;;;/h3*2-5,7-11H,1H3;3*7-9,12H,5-6H2,1-4H3;;;/q3*-1;;;;;;
InChIKeySSJXAZQIHLJZIU-UHFFFAOYSA-N
XLogP21.47
TPSA201.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001940.42
LogP ≤ 521.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one?
The IUPAC name of tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one (CID 158891361) is tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one.
What is the SMILES notation for tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one?
The canonical SMILES for tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one is CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1cc[c-]c(-c2cc3c(cn2)-c2ccccc2C3=O)c1.Cc1cc[c-]c(-c2cc3c(cn2)C(=O)c2ccccc2-3)c1.Cc1cc[c-]c(-c2nccc3c2C(=O)c2ccccc2-3)c1.[Ir].[Ir].[Ir].
What is the InChIKey of tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one?
The InChIKey is SSJXAZQIHLJZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H12NO.3C11H20O2.3Ir/c1-12-5-4-6-13(9-12)18-10-16-17(11-20-18)14-7-2-3-8-15(14)19(16)21;1-12-5-4-6-13(9-12)18-10-16-14-7-2-3-8-15(14)19(21)17(16)11-20-18;1-12-5-4-6-13(11-12)18-17-15(9-10-20-18)14-7-2-3-8-16(14)19(17)21;3*1-8(2)5-10(12)7-11(13)6-9(3)4;;;/h3*2-5,7-11H,1H3;3*7-9,12H,5-6H2,1-4H3;;;/q3*-1;;;;;;.
What are the key properties of tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one?
tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one has a molecular weight of 1940.42 g/mol, XLogP of 21.47, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-hydroxy-2,8-dimethylnon-5-en-4-one);tris(iridium);1-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3-methylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3-methylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one is sourced from PubChem (CID 158891361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).