9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium

C42H36IrN4O-2 — CID 153432989

IUPAC9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium
SMILES[2H]C([2H])([2H])N1c2cc[c-]c(-c3ccccn3)c2Oc2c1ccc(C)c2C.[Ir].[c-]1ccc2c3ccccc3n(C3CCCC3)c2c1-c1ccccn1
InChIInChI=1S/C22H19N2.C20H17N2O.Ir/c1-2-9-16(8-1)24-21-14-4-3-10-17(21)18-11-7-12-19(22(18)24)20-13-5-6-15-23-20;1-13-10-11-18-19(14(13)2)23-20-15(16-8-4-5-12-21-16)7-6-9-17(20)22(18)3;/h3-7,10-11,13-16H,1-2,8-9H2;4-6,8-12H,1-3H3;/q2*-1;/i;3D3;
InChIKeyPZMZVJLBHOBVIM-UMJUAPLUSA-N
MW808.01 g/mol
LogP10.81
Rot. Bonds4

About 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium

9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium (PubChem CID 153432989) has the molecular formula C42H36IrN4O-2 and a molecular weight of 808.01 g/mol. Its IUPAC name is 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium.

Molecular Properties

Compound Name9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium
PubChem CID153432989
Molecular FormulaC42H36IrN4O-2
Molecular Weight808.01 g/mol
Exact Mass808.27
IUPAC Name9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium
SMILES[2H]C([2H])([2H])N1c2cc[c-]c(-c3ccccn3)c2Oc2c1ccc(C)c2C.[Ir].[c-]1ccc2c3ccccc3n(C3CCCC3)c2c1-c1ccccn1
InChIInChI=1S/C22H19N2.C20H17N2O.Ir/c1-2-9-16(8-1)24-21-14-4-3-10-17(21)18-11-7-12-19(22(18)24)20-13-5-6-15-23-20;1-13-10-11-18-19(14(13)2)23-20-15(16-8-4-5-12-21-16)7-6-9-17(20)22(18)3;/h3-7,10-11,13-16H,1-2,8-9H2;4-6,8-12H,1-3H3;/q2*-1;/i;3D3;
InChIKeyPZMZVJLBHOBVIM-UMJUAPLUSA-N
XLogP10.81
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.01
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
The IUPAC name of 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium (CID 153432989) is 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium.
What is the SMILES notation for 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
The canonical SMILES for 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium is [2H]C([2H])([2H])N1c2cc[c-]c(-c3ccccn3)c2Oc2c1ccc(C)c2C.[Ir].[c-]1ccc2c3ccccc3n(C3CCCC3)c2c1-c1ccccn1.
What is the InChIKey of 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
The InChIKey is PZMZVJLBHOBVIM-UMJUAPLUSA-N. The full InChI is InChI=1S/C22H19N2.C20H17N2O.Ir/c1-2-9-16(8-1)24-21-14-4-3-10-17(21)18-11-7-12-19(22(18)24)20-13-5-6-15-23-20;1-13-10-11-18-19(14(13)2)23-20-15(16-8-4-5-12-21-16)7-6-9-17(20)22(18)3;/h3-7,10-11,13-16H,1-2,8-9H2;4-6,8-12H,1-3H3;/q2*-1;/i;3D3;.
What are the key properties of 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium?
9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium has a molecular weight of 808.01 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium is sourced from PubChem (CID 153432989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).