2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine

C31H28IrN3O- — CID 177296464

IUPAC2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine
SMILESCC(C)(C)c1ccnc(-c2ccccc2O)c1.[Ir].[c-]1cc(-c2ccccn2)ccc1-c1ccccn1
InChIInChI=1S/C16H11N2.C15H17NO.Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;1-15(2,3)11-8-9-16-13(10-11)12-6-4-5-7-14(12)17;/h1-9,11-12H;4-10,17H,1-3H3;/q-1;;
InChIKeyXKXFREUTMGNVSF-UHFFFAOYSA-N
MW650.80 g/mol
LogP7.36
Rot. Bonds3

About 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine

2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine (PubChem CID 177296464) has the molecular formula C31H28IrN3O- and a molecular weight of 650.80 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine.

Molecular Properties

Compound Name2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine
PubChem CID177296464
Molecular FormulaC31H28IrN3O-
Molecular Weight650.80 g/mol
Exact Mass651.19
IUPAC Name2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine
SMILESCC(C)(C)c1ccnc(-c2ccccc2O)c1.[Ir].[c-]1cc(-c2ccccn2)ccc1-c1ccccn1
InChIInChI=1S/C16H11N2.C15H17NO.Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;1-15(2,3)11-8-9-16-13(10-11)12-6-4-5-7-14(12)17;/h1-9,11-12H;4-10,17H,1-3H3;/q-1;;
InChIKeyXKXFREUTMGNVSF-UHFFFAOYSA-N
XLogP7.36
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.80
LogP ≤ 57.36
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

16,16-Diphenyl-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9(14),10,12-hexaen-10-ol chloride
CID 15281331
3-[(7R,8R,9aR)-7,8-dimethyl-2-(quinolin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094382
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-2-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094383
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-3-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094384
3-[(7R,8R,9aR)-7,8-dimethyl-2-(pyridin-4-ylmethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
CID 16094385
3-(4-Phenyl-6-pyridin-4-yl-2-pyridinyl)phenol
CID 46861757
3-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 46887284
4-[(E)-2-(2-hydroxyphenyl)vinyl]-1-methylquinolinium
CID 16194418
4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
4-(4-Phenyl-6-pyridin-3-yl-2-pyridinyl)phenol
CID 136086714
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine?
The IUPAC name of 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine (CID 177296464) is 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine.
What is the SMILES notation for 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine?
The canonical SMILES for 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine is CC(C)(C)c1ccnc(-c2ccccc2O)c1.[Ir].[c-]1cc(-c2ccccn2)ccc1-c1ccccn1.
What is the InChIKey of 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine?
The InChIKey is XKXFREUTMGNVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C15H17NO.Ir/c1-3-11-17-15(5-1)13-7-9-14(10-8-13)16-6-2-4-12-18-16;1-15(2,3)11-8-9-16-13(10-11)12-6-4-5-7-14(12)17;/h1-9,11-12H;4-10,17H,1-3H3;/q-1;;.
What are the key properties of 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine?
2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine has a molecular weight of 650.80 g/mol, XLogP of 7.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine is sourced from PubChem (CID 177296464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).