carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)

C35H29IrN3-4 — CID 157241940

IUPACcarbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)
SMILES[CH2-][n+]1ccccc1-c1[c-]cccc1.[CH3-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H10N.2C11H8N.CH3.Ir/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7,9-10H,1H2;2*1-6,8-9H;1H3;/q4*-1;
InChIKeyWCYQURFTCOZLHM-UHFFFAOYSA-N
MW683.86 g/mol
LogP7.63
Rot. Bonds3

About carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)

carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine) (PubChem CID 157241940) has the molecular formula C35H29IrN3-4 and a molecular weight of 683.86 g/mol. Its IUPAC name is carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine).

Molecular Properties

Compound Namecarbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)
PubChem CID157241940
Molecular FormulaC35H29IrN3-4
Molecular Weight683.86 g/mol
Exact Mass684.20
IUPAC Namecarbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)
SMILES[CH2-][n+]1ccccc1-c1[c-]cccc1.[CH3-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C12H10N.2C11H8N.CH3.Ir/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7,9-10H,1H2;2*1-6,8-9H;1H3;/q4*-1;
InChIKeyWCYQURFTCOZLHM-UHFFFAOYSA-N
XLogP7.63
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)?
The IUPAC name of carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine) (CID 157241940) is carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine).
What is the SMILES notation for carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)?
The canonical SMILES for carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine) is [CH2-][n+]1ccccc1-c1[c-]cccc1.[CH3-].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)?
The InChIKey is WCYQURFTCOZLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N.2C11H8N.CH3.Ir/c1-13-10-6-5-9-12(13)11-7-3-2-4-8-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h2-7,9-10H,1H2;2*1-6,8-9H;1H3;/q4*-1;.
What are the key properties of carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine)?
carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine) has a molecular weight of 683.86 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;iridium;1-methanidyl-2-phenylpyridin-1-ium;bis(2-phenylpyridine) is sourced from PubChem (CID 157241940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).