bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione

C43H56IrN2O2-2 — CID 163321069

IUPACbis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.CCCc1ccnc(-c2[c-]c(C)cc(C)c2)c1.CCCc1ccnc(-c2[c-]c(C)cc(C)c2)c1.[Ir]
InChIInChI=1S/2C16H18N.C11H20O2.Ir/c2*1-4-5-14-6-7-17-16(11-14)15-9-12(2)8-13(3)10-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*6-9,11H,4-5H2,1-3H3;7H2,1-6H3;/q2*-1;;
InChIKeyLEKYTNUPNHYXPZ-UHFFFAOYSA-N
MW825.15 g/mol
LogP10.84
Rot. Bonds8

About bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione

bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 163321069) has the molecular formula C43H56IrN2O2-2 and a molecular weight of 825.15 g/mol. Its IUPAC name is bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Namebis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID163321069
Molecular FormulaC43H56IrN2O2-2
Molecular Weight825.15 g/mol
Exact Mass825.40
IUPAC Namebis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.CCCc1ccnc(-c2[c-]c(C)cc(C)c2)c1.CCCc1ccnc(-c2[c-]c(C)cc(C)c2)c1.[Ir]
InChIInChI=1S/2C16H18N.C11H20O2.Ir/c2*1-4-5-14-6-7-17-16(11-14)15-9-12(2)8-13(3)10-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*6-9,11H,4-5H2,1-3H3;7H2,1-6H3;/q2*-1;;
InChIKeyLEKYTNUPNHYXPZ-UHFFFAOYSA-N
XLogP10.84
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.15
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione (CID 163321069) is bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)CC(=O)C(C)(C)C.CCCc1ccnc(-c2[c-]c(C)cc(C)c2)c1.CCCc1ccnc(-c2[c-]c(C)cc(C)c2)c1.[Ir].
What is the InChIKey of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is LEKYTNUPNHYXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18N.C11H20O2.Ir/c2*1-4-5-14-6-7-17-16(11-14)15-9-12(2)8-13(3)10-15;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*6-9,11H,4-5H2,1-3H3;7H2,1-6H3;/q2*-1;;.
What are the key properties of bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione?
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 825.15 g/mol, XLogP of 10.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-propylpyridine);iridium;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 163321069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).