iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate

C54H54IrN3O6 — CID 153438927

IUPACiridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate
SMILESCC(C)Cc1cc(-c2ccccn2)[c-]cc1OC(=O)C1CC(C(=O)Oc2c[c-]c(-c3ccccn3)cc2CC(C)C)CC(C(=O)Oc2c[c-]c(-c3ccccn3)cc2CC(C)C)C1.[Ir+3]
InChIInChI=1S/C54H54N3O6.Ir/c1-34(2)25-40-28-37(46-13-7-10-22-55-46)16-19-49(40)61-52(58)43-31-44(53(59)62-50-20-17-38(29-41(50)26-35(3)4)47-14-8-11-23-56-47)33-45(32-43)54(60)63-51-21-18-39(30-42(51)27-36(5)6)48-15-9-12-24-57-48;/h7-15,19-24,28-30,34-36,43-45H,25-27,31-33H2,1-6H3;/q-3;+3
InChIKeyQRBUGODEGQVIDY-UHFFFAOYSA-N
MW1033.26 g/mol
LogP11.02
Rot. Bonds15

About iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate

iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate (PubChem CID 153438927) has the molecular formula C54H54IrN3O6 and a molecular weight of 1033.26 g/mol. Its IUPAC name is iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nameiridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate
PubChem CID153438927
Molecular FormulaC54H54IrN3O6
Molecular Weight1033.26 g/mol
Exact Mass1033.36
IUPAC Nameiridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate
SMILESCC(C)Cc1cc(-c2ccccn2)[c-]cc1OC(=O)C1CC(C(=O)Oc2c[c-]c(-c3ccccn3)cc2CC(C)C)CC(C(=O)Oc2c[c-]c(-c3ccccn3)cc2CC(C)C)C1.[Ir+3]
InChIInChI=1S/C54H54N3O6.Ir/c1-34(2)25-40-28-37(46-13-7-10-22-55-46)16-19-49(40)61-52(58)43-31-44(53(59)62-50-20-17-38(29-41(50)26-35(3)4)47-14-8-11-23-56-47)33-45(32-43)54(60)63-51-21-18-39(30-42(51)27-36(5)6)48-15-9-12-24-57-48;/h7-15,19-24,28-30,34-36,43-45H,25-27,31-33H2,1-6H3;/q-3;+3
InChIKeyQRBUGODEGQVIDY-UHFFFAOYSA-N
XLogP11.02
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.26
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate?
The IUPAC name of iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate (CID 153438927) is iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate is CC(C)Cc1cc(-c2ccccn2)[c-]cc1OC(=O)C1CC(C(=O)Oc2c[c-]c(-c3ccccn3)cc2CC(C)C)CC(C(=O)Oc2c[c-]c(-c3ccccn3)cc2CC(C)C)C1.[Ir+3].
What is the InChIKey of iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate?
The InChIKey is QRBUGODEGQVIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N3O6.Ir/c1-34(2)25-40-28-37(46-13-7-10-22-55-46)16-19-49(40)61-52(58)43-31-44(53(59)62-50-20-17-38(29-41(50)26-35(3)4)47-14-8-11-23-56-47)33-45(32-43)54(60)63-51-21-18-39(30-42(51)27-36(5)6)48-15-9-12-24-57-48;/h7-15,19-24,28-30,34-36,43-45H,25-27,31-33H2,1-6H3;/q-3;+3.
What are the key properties of iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate?
iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate has a molecular weight of 1033.26 g/mol, XLogP of 11.02, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris[2-(2-methylpropyl)-4-pyridin-2-ylbenzene-5-id-1-yl] cyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 153438927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).