1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)

C75H66Ir3N3O9-3 — CID 159107091

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3c(cn2)-c2ccccc2C3=O)cc(C)c1.Cc1[c-]c(-c2cc3c(cn2)C(=O)c2ccccc2-3)cc(C)c1.Cc1[c-]c(-c2nccc3c2C(=O)c2ccccc2-3)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C20H14NO.3C5H8O2.3Ir/c1-12-7-13(2)9-14(8-12)19-10-17-18(11-21-19)15-5-3-4-6-16(15)20(17)22;1-12-7-13(2)9-14(8-12)19-10-17-15-5-3-4-6-16(15)20(22)18(17)11-21-19;1-12-9-13(2)11-14(10-12)19-18-16(7-8-21-19)15-5-3-4-6-17(15)20(18)22;3*1-4(6)3-5(2)7;;;/h2*3-8,10-11H,1-2H3;3-10H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyRSHDFHJSBIOSJF-UHFFFAOYSA-N
MW1730.02 g/mol
LogP16.24
Rot. Bonds6

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

1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium) (PubChem CID 159107091) has the molecular formula C75H66Ir3N3O9-3 and a molecular weight of 1730.02 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium).

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)
PubChem CID159107091
Molecular FormulaC75H66Ir3N3O9-3
Molecular Weight1730.02 g/mol
Exact Mass1731.37
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3c(cn2)-c2ccccc2C3=O)cc(C)c1.Cc1[c-]c(-c2cc3c(cn2)C(=O)c2ccccc2-3)cc(C)c1.Cc1[c-]c(-c2nccc3c2C(=O)c2ccccc2-3)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/3C20H14NO.3C5H8O2.3Ir/c1-12-7-13(2)9-14(8-12)19-10-17-18(11-21-19)15-5-3-4-6-16(15)20(17)22;1-12-7-13(2)9-14(8-12)19-10-17-15-5-3-4-6-16(15)20(22)18(17)11-21-19;1-12-9-13(2)11-14(10-12)19-18-16(7-8-21-19)15-5-3-4-6-17(15)20(18)22;3*1-4(6)3-5(2)7;;;/h2*3-8,10-11H,1-2H3;3-10H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;
InChIKeyRSHDFHJSBIOSJF-UHFFFAOYSA-N
XLogP16.24
TPSA201.78 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.02
LogP ≤ 516.24
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 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium) (CID 159107091) is 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium).
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc3c(cn2)-c2ccccc2C3=O)cc(C)c1.Cc1[c-]c(-c2cc3c(cn2)C(=O)c2ccccc2-3)cc(C)c1.Cc1[c-]c(-c2nccc3c2C(=O)c2ccccc2-3)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
The InChIKey is RSHDFHJSBIOSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H14NO.3C5H8O2.3Ir/c1-12-7-13(2)9-14(8-12)19-10-17-18(11-21-19)15-5-3-4-6-16(15)20(17)22;1-12-7-13(2)9-14(8-12)19-10-17-15-5-3-4-6-16(15)20(22)18(17)11-21-19;1-12-9-13(2)11-14(10-12)19-18-16(7-8-21-19)15-5-3-4-6-17(15)20(18)22;3*1-4(6)3-5(2)7;;;/h2*3-8,10-11H,1-2H3;3-10H,1-2H3;3*3,6H,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)?
1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium) has a molecular weight of 1730.02 g/mol, XLogP of 16.24, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium) is sourced from PubChem (CID 159107091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).