iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole

C40H38IrN6O-2 — CID 140679220

IUPACiridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole
SMILESCCCCCCCCOc1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H25N4O.C19H13N2.Ir/c1-2-3-4-5-6-9-16-26-18-13-11-17(12-14-18)20-23-21(25-24-20)19-10-7-8-15-22-19;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h7-8,10-15H,2-6,9,16H2,1H3;1-9,11-14H;/q2*-1;
InChIKeyAZRUPRQPOALFJL-UHFFFAOYSA-N
MW811.00 g/mol
LogP9.39
Rot. Bonds12

About iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole

iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole (PubChem CID 140679220) has the molecular formula C40H38IrN6O-2 and a molecular weight of 811.00 g/mol. Its IUPAC name is iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole.

Molecular Properties

Compound Nameiridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole
PubChem CID140679220
Molecular FormulaC40H38IrN6O-2
Molecular Weight811.00 g/mol
Exact Mass811.27
IUPAC Nameiridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole
SMILESCCCCCCCCOc1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
InChIInChI=1S/C21H25N4O.C19H13N2.Ir/c1-2-3-4-5-6-9-16-26-18-13-11-17(12-14-18)20-23-21(25-24-20)19-10-7-8-15-22-19;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h7-8,10-15H,2-6,9,16H2,1H3;1-9,11-14H;/q2*-1;
InChIKeyAZRUPRQPOALFJL-UHFFFAOYSA-N
XLogP9.39
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.00
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 15291583
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CID 44287133
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CID 44319568
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Frequently Asked Questions

What is the IUPAC name of iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole?
The IUPAC name of iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole (CID 140679220) is iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole.
What is the SMILES notation for iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole?
The canonical SMILES for iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole is CCCCCCCCOc1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.
What is the InChIKey of iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole?
The InChIKey is AZRUPRQPOALFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O.C19H13N2.Ir/c1-2-3-4-5-6-9-16-26-18-13-11-17(12-14-18)20-23-21(25-24-20)19-10-7-8-15-22-19;1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;/h7-8,10-15H,2-6,9,16H2,1H3;1-9,11-14H;/q2*-1;.
What are the key properties of iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole?
iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole has a molecular weight of 811.00 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[5-(4-octoxyphenyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;1-phenyl-2-phenylbenzimidazole is sourced from PubChem (CID 140679220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).