iridium;isocyanobenzene;tricyanide

C24H15IrN6-3 — CID 58239949

IUPACiridium;isocyanobenzene;tricyanide
SMILES[C-]#N.[C-]#N.[C-]#N.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[Ir]
InChIInChI=1S/3C7H5N.3CN.Ir/c3*1-8-7-5-3-2-4-6-7;3*1-2;/h3*2-6H;;;;/q;;;3*-1;
InChIKeyTUUHXYGSUUWYMJ-UHFFFAOYSA-N
MW579.64 g/mol
LogP7.00
Rot. Bonds

About iridium;isocyanobenzene;tricyanide

iridium;isocyanobenzene;tricyanide (PubChem CID 58239949) has the molecular formula C24H15IrN6-3 and a molecular weight of 579.64 g/mol. Its IUPAC name is iridium;isocyanobenzene;tricyanide.

Molecular Properties

Compound Nameiridium;isocyanobenzene;tricyanide
PubChem CID58239949
Molecular FormulaC24H15IrN6-3
Molecular Weight579.64 g/mol
Exact Mass580.10
IUPAC Nameiridium;isocyanobenzene;tricyanide
SMILES[C-]#N.[C-]#N.[C-]#N.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[Ir]
InChIInChI=1S/3C7H5N.3CN.Ir/c3*1-8-7-5-3-2-4-6-7;3*1-2;/h3*2-6H;;;;/q;;;3*-1;
InChIKeyTUUHXYGSUUWYMJ-UHFFFAOYSA-N
XLogP7.00
TPSA84.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.64
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

isocyanobenzene;molybdenum
CID 76711828
formaldehyde;iron;isocyanobenzene
CID 173350643
1-isocyano-4-[(E)-2-phenylethenyl]benzene
CID 122188192
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
1,1'-biphenyl cyanide
CID 160660269
benzenediazonium tetratetrafluoroborate
CID 19876590
benzenediazonium;sulfane
CID 172792880
9-[2-(4-isocyanophenyl)ethenyl]-10-(2-phenylethenyl)anthracene
CID 87268979
benzenediazonium;zinc;dichloride
CID 158959477
4-isocyanopyridine
CID 20827658
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
1-chloro-3-isocyanobenzene
CID 2771570

Frequently Asked Questions

What is the IUPAC name of iridium;isocyanobenzene;tricyanide?
The IUPAC name of iridium;isocyanobenzene;tricyanide (CID 58239949) is iridium;isocyanobenzene;tricyanide.
What is the SMILES notation for iridium;isocyanobenzene;tricyanide?
The canonical SMILES for iridium;isocyanobenzene;tricyanide is [C-]#N.[C-]#N.[C-]#N.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[C-]#[N+]c1ccccc1.[Ir].
What is the InChIKey of iridium;isocyanobenzene;tricyanide?
The InChIKey is TUUHXYGSUUWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H5N.3CN.Ir/c3*1-8-7-5-3-2-4-6-7;3*1-2;/h3*2-6H;;;;/q;;;3*-1;.
What are the key properties of iridium;isocyanobenzene;tricyanide?
iridium;isocyanobenzene;tricyanide has a molecular weight of 579.64 g/mol, XLogP of 7.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;isocyanobenzene;tricyanide is sourced from PubChem (CID 58239949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).