ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide

C18H21IrN2 — CID 168745361

IUPACethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide
SMILESC=[N-].CCc1c(-c2cc(C)ccn2)[c-]ccc1C.[H][C-]=C.[Ir+3]
InChIInChI=1S/C15H16N.C2H3.CH2N.Ir/c1-4-13-12(3)6-5-7-14(13)15-10-11(2)8-9-16-15;2*1-2;/h5-6,8-10H,4H2,1-3H3;1H,2H2;1H2;/q3*-1;+3
InChIKeyYIICFMUWDDIMQL-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.59
Rot. Bonds2

About ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide

ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide (PubChem CID 168745361) has the molecular formula C18H21IrN2 and a molecular weight of 457.60 g/mol. Its IUPAC name is ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide.

Molecular Properties

Compound Nameethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide
PubChem CID168745361
Molecular FormulaC18H21IrN2
Molecular Weight457.60 g/mol
Exact Mass458.13
IUPAC Nameethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide
SMILESC=[N-].CCc1c(-c2cc(C)ccn2)[c-]ccc1C.[H][C-]=C.[Ir+3]
InChIInChI=1S/C15H16N.C2H3.CH2N.Ir/c1-4-13-12(3)6-5-7-14(13)15-10-11(2)8-9-16-15;2*1-2;/h5-6,8-10H,4H2,1-3H3;1H,2H2;1H2;/q3*-1;+3
InChIKeyYIICFMUWDDIMQL-UHFFFAOYSA-N
XLogP4.59
TPSA35.19 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide?
The IUPAC name of ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide (CID 168745361) is ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide.
What is the SMILES notation for ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide?
The canonical SMILES for ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide is C=[N-].CCc1c(-c2cc(C)ccn2)[c-]ccc1C.[H][C-]=C.[Ir+3].
What is the InChIKey of ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide?
The InChIKey is YIICFMUWDDIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N.C2H3.CH2N.Ir/c1-4-13-12(3)6-5-7-14(13)15-10-11(2)8-9-16-15;2*1-2;/h5-6,8-10H,4H2,1-3H3;1H,2H2;1H2;/q3*-1;+3.
What are the key properties of ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide?
ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide has a molecular weight of 457.60 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-(2-ethyl-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);methylideneazanide is sourced from PubChem (CID 168745361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).