bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid

C36H37IrN3O2-2 — CID 59346142

IUPACbis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C15H16N.C6H5NO2.Ir/c2*1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;8-6(9)5-3-1-2-4-7-5;/h2*4-6,8-11H,1-3H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyQKXACHBTBBSRGZ-UHFFFAOYSA-N
MW735.93 g/mol
LogP8.47
Rot. Bonds3

About bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid

bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid (PubChem CID 59346142) has the molecular formula C36H37IrN3O2-2 and a molecular weight of 735.93 g/mol. Its IUPAC name is bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
PubChem CID59346142
Molecular FormulaC36H37IrN3O2-2
Molecular Weight735.93 g/mol
Exact Mass736.25
IUPAC Namebis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid
SMILESCC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C15H16N.C6H5NO2.Ir/c2*1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;8-6(9)5-3-1-2-4-7-5;/h2*4-6,8-11H,1-3H3;1-4H,(H,8,9);/q2*-1;;
InChIKeyQKXACHBTBBSRGZ-UHFFFAOYSA-N
XLogP8.47
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.93
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Chromium tripicolinate
CID 56840998
Chromium picolinate monohydrate
CID 22833491
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
tris(picolinato)manganese(II)
CID 163710
Chromium-picolinate
CID 625469
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cuprabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594095
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-cadmabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594096
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-zincabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594097
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-manganabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594098
3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9$l^{4}-ferrabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594099
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
6-(6-Pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylic acid
CID 90938789

Frequently Asked Questions

What is the IUPAC name of bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?
The IUPAC name of bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid (CID 59346142) is bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid is CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.CC(C)(C)c1cc[c-]c(-c2ccccn2)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?
The InChIKey is QKXACHBTBBSRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H16N.C6H5NO2.Ir/c2*1-15(2,3)13-8-6-7-12(11-13)14-9-4-5-10-16-14;8-6(9)5-3-1-2-4-7-5;/h2*4-6,8-11H,1-3H3;1-4H,(H,8,9);/q2*-1;;.
What are the key properties of bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid?
bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid has a molecular weight of 735.93 g/mol, XLogP of 8.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3-tert-butylbenzene-6-id-1-yl)pyridine);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59346142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).