iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

C45H54IrN3- — CID 59622146

IUPACiridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C28H44N2.C17H10N.Ir/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;/h19-24H,3-18H2,1-2H3;1-5,7-11H;/q;-1;
InChIKeyIFXIPKFDSYCMPL-UHFFFAOYSA-N
MW829.16 g/mol
LogP12.91
Rot. Bonds18

About iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 59622146) has the molecular formula C45H54IrN3- and a molecular weight of 829.16 g/mol. Its IUPAC name is iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Nameiridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
PubChem CID59622146
Molecular FormulaC45H54IrN3-
Molecular Weight829.16 g/mol
Exact Mass829.40
IUPAC Nameiridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESCCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C28H44N2.C17H10N.Ir/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;/h19-24H,3-18H2,1-2H3;1-5,7-11H;/q;-1;
InChIKeyIFXIPKFDSYCMPL-UHFFFAOYSA-N
XLogP12.91
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.16
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene with MolForge

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Related Compounds

6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
CID 59621830
CID 59621830
iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621550
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
6,10-dihydro-5H-benzo[h]quinolin-10-ide;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621429
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
iridium;6-[3-(3-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621870

Frequently Asked Questions

What is the IUPAC name of iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (CID 59622146) is iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is CCCCCCCCCc1ccnc(-c2cc(CCCCCCCCC)ccn2)c1.[Ir].[c-]1ccccc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The InChIKey is IFXIPKFDSYCMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2.C17H10N.Ir/c1-3-5-7-9-11-13-15-17-25-19-21-29-27(23-25)28-24-26(20-22-30-28)18-16-14-12-10-8-6-4-2;1-2-5-12(6-3-1)16-11-14-10-9-13-7-4-8-15(18-16)17(13)14;/h19-24H,3-18H2,1-2H3;1-5,7-11H;/q;-1;.
What are the key properties of iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 829.16 g/mol, XLogP of 12.91, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 59622146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).