10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide

C45H36IrN4O-2 — CID 153432943

IUPAC10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir]
InChIInChI=1S/C27H23N2O.C18H13N2.Ir/c1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;/h4-17H,1-3H3;2-8,10-12H,1H3;/q2*-1;
InChIKeyVHCDZPCNZFEQNE-UHFFFAOYSA-N
MW841.03 g/mol
LogP11.61
Rot. Bonds3

About 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide

10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide (PubChem CID 153432943) has the molecular formula C45H36IrN4O-2 and a molecular weight of 841.03 g/mol. Its IUPAC name is 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide.

Molecular Properties

Compound Name10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
PubChem CID153432943
Molecular FormulaC45H36IrN4O-2
Molecular Weight841.03 g/mol
Exact Mass841.25
IUPAC Name10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
SMILESCC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir]
InChIInChI=1S/C27H23N2O.C18H13N2.Ir/c1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;/h4-17H,1-3H3;2-8,10-12H,1H3;/q2*-1;
InChIKeyVHCDZPCNZFEQNE-UHFFFAOYSA-N
XLogP11.61
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.03
LogP ≤ 511.61
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
The IUPAC name of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide (CID 153432943) is 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide.
What is the SMILES notation for 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
The canonical SMILES for 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide is CC(C)(C)c1ccc(N2c3ccc(-c4ccccn4)[c-]c3Oc3ccccc32)cc1.Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.[Ir].
What is the InChIKey of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
The InChIKey is VHCDZPCNZFEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N2O.C18H13N2.Ir/c1-27(2,3)20-12-14-21(15-13-20)29-23-9-4-5-10-25(23)30-26-18-19(11-16-24(26)29)22-8-6-7-17-28-22;1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;/h4-17H,1-3H3;2-8,10-12H,1H3;/q2*-1;.
What are the key properties of 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide has a molecular weight of 841.03 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-tert-butylphenyl)-3-pyridin-2-yl-4H-phenoxazin-4-ide;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide is sourced from PubChem (CID 153432943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).