4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium

C16H16IrN- — CID 168812316

IUPAC4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium
SMILESC/C=C(\C)c1ccnc(-c2[c-]ccc(C)c2)c1.[Ir]
InChIInChI=1S/C16H16N.Ir/c1-4-13(3)14-8-9-17-16(11-14)15-7-5-6-12(2)10-15;/h4-6,8-11H,1-3H3;/q-1;/b13-4+;
InChIKeyISDRAXVAAZUERR-GAYQJXMFSA-N
MW414.53 g/mol
LogP4.28
Rot. Bonds2

About 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium

4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 168812316) has the molecular formula C16H16IrN- and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

Compound Name4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium
PubChem CID168812316
Molecular FormulaC16H16IrN-
Molecular Weight414.53 g/mol
Exact Mass415.09
IUPAC Name4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium
SMILESC/C=C(\C)c1ccnc(-c2[c-]ccc(C)c2)c1.[Ir]
InChIInChI=1S/C16H16N.Ir/c1-4-13(3)14-8-9-17-16(11-14)15-7-5-6-12(2)10-15;/h4-6,8-11H,1-3H3;/q-1;/b13-4+;
InChIKeyISDRAXVAAZUERR-GAYQJXMFSA-N
XLogP4.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-(3-methylbenzene-6-id-1-yl)pyridine;2-(2-methylphenyl)pyridine
CID 166502338
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide
CID 162483813
3-(3-methylbenzene-6-id-1-yl)-4H-pyridin-4-ide;(yttrium)
CID 155613735
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
2-bromo-N-[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]acetamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);osmium(1+)
CID 176846205
1-[4-fluoro-3-(4-methyl-2-pyridinyl)phenyl]ethanone
CID 177459934
iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine
CID 59621959
2-(3-methylbenzene-6-id-1-yl)-4-prop-2-enoxypyridine;bis(4-methyl-2-pyrazol-1-ylpyridine);osmium(1+)
CID 176846005
iridium;4-(2,3,4,5,6-pentakis-phenylphenyl)-2-[3-(2,3,4,5,6-pentakis-phenylphenyl)benzene-6-id-1-yl]pyridine
CID 153429636
2-[4-(4-but-2-en-2-ylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+);bis(2-phenylpyridine)
CID 59005128

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium?
The IUPAC name of 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium (CID 168812316) is 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium.
What is the SMILES notation for 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium?
The canonical SMILES for 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium is C/C=C(\C)c1ccnc(-c2[c-]ccc(C)c2)c1.[Ir].
What is the InChIKey of 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium?
The InChIKey is ISDRAXVAAZUERR-GAYQJXMFSA-N. The full InChI is InChI=1S/C16H16N.Ir/c1-4-13(3)14-8-9-17-16(11-14)15-7-5-6-12(2)10-15;/h4-6,8-11H,1-3H3;/q-1;/b13-4+;.
What are the key properties of 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium?
4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 414.53 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-2-en-2-yl]-2-(3-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 168812316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).