2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C34H30IrN6-2 — CID 58162995

IUPAC2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCC(C)(C)c1n[n-]c(-c2ccccn2)n1.Cc1cccc(C)c1-c1cccc2c3ccc[c-]c3c3nccn3c12.[Ir]
InChIInChI=1S/C23H17N2.C11H13N4.Ir/c1-15-7-5-8-16(2)21(15)20-12-6-11-18-17-9-3-4-10-19(17)23-24-13-14-25(23)22(18)20;1-11(2,3)10-13-9(14-15-10)8-6-4-5-7-12-8;/h3-9,11-14H,1-2H3;4-7H,1-3H3;/q2*-1;
InChIKeyMDBQCVMNUDFARP-UHFFFAOYSA-N
MW714.87 g/mol
LogP7.52
Rot. Bonds2

About 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 58162995) has the molecular formula C34H30IrN6-2 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

Compound Name2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
PubChem CID58162995
Molecular FormulaC34H30IrN6-2
Molecular Weight714.87 g/mol
Exact Mass715.22
IUPAC Name2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCC(C)(C)c1n[n-]c(-c2ccccn2)n1.Cc1cccc(C)c1-c1cccc2c3ccc[c-]c3c3nccn3c12.[Ir]
InChIInChI=1S/C23H17N2.C11H13N4.Ir/c1-15-7-5-8-16(2)21(15)20-12-6-11-18-17-9-3-4-10-19(17)23-24-13-14-25(23)22(18)20;1-11(2,3)10-13-9(14-15-10)8-6-4-5-7-12-8;/h3-9,11-14H,1-2H3;4-7H,1-3H3;/q2*-1;
InChIKeyMDBQCVMNUDFARP-UHFFFAOYSA-N
XLogP7.52
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The IUPAC name of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 58162995) is 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.
What is the SMILES notation for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The canonical SMILES for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is CC(C)(C)c1n[n-]c(-c2ccccn2)n1.Cc1cccc(C)c1-c1cccc2c3ccc[c-]c3c3nccn3c12.[Ir].
What is the InChIKey of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The InChIKey is MDBQCVMNUDFARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N2.C11H13N4.Ir/c1-15-7-5-8-16(2)21(15)20-12-6-11-18-17-9-3-4-10-19(17)23-24-13-14-25(23)22(18)20;1-11(2,3)10-13-9(14-15-10)8-6-4-5-7-12-8;/h3-9,11-14H,1-2H3;4-7H,1-3H3;/q2*-1;.
What are the key properties of 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 714.87 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;5-(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 58162995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).