9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium

C42H55IrN2O2- — CID 153433057

About 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium

9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium (PubChem CID 153433057) has the molecular formula C42H55IrN2O2- and a molecular weight of 812.13 g/mol. Its IUPAC name is 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium.

Molecular Properties

• Compound Name: 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium
• PubChem CID: 153433057
• Molecular Formula: C42H55IrN2O2-
• Molecular Weight: 812.13 g/mol
• Exact Mass: 812.39
• IUPAC Name: 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium
• SMILES: CN1c2ccccc2C(C2CCCC2)(C2CCCC2)c2cc[c-]c(-c3ccccn3)c21.OC(CC(O)C1CCCC1)C1CCCC1.[Ir]
• InChI: InChI=1S/C29H31N2.C13H24O2.Ir/c1-31-27-19-7-6-16-24(27)29(21-11-2-3-12-21,22-13-4-5-14-22)25-17-10-15-23(28(25)31)26-18-8-9-20-30-26;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h6-10,16-22H,2-5,11-14H2,1H3;10-15H,1-9H2;/q-1
• InChIKey: ABILXPDZWVJHJA-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 56.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.13
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium?

The IUPAC name of 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium (CID 153433057) is 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium.

What is the SMILES notation for 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium?

The canonical SMILES for 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium is CN1c2ccccc2C(C2CCCC2)(C2CCCC2)c2cc[c-]c(-c3ccccn3)c21.OC(CC(O)C1CCCC1)C1CCCC1.[Ir].

What is the InChIKey of 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium?

The InChIKey is ABILXPDZWVJHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N2.C13H24O2.Ir/c1-31-27-19-7-6-16-24(27)29(21-11-2-3-12-21,22-13-4-5-14-22)25-17-10-15-23(28(25)31)26-18-8-9-20-30-26;14-12(10-5-1-2-6-10)9-13(15)11-7-3-4-8-11;/h6-10,16-22H,2-5,11-14H2,1H3;10-15H,1-9H2;/q-1;;.

What are the key properties of 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium?

9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium has a molecular weight of 812.13 g/mol, XLogP of 9.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dicyclopentyl-10-methyl-4-pyridin-2-yl-3H-acridin-3-ide;1,3-dicyclopentylpropane-1,3-diol;iridium is sourced from PubChem (CID 153433057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).