2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium

C38H30F5IrN5O-2 — CID 58621078

IUPAC2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium
SMILESCC(C)(c1cccc(C(C)(c2ccccn2)c2[c-]cc(F)cc2F)n1)c1cccc(C(C)(c2ccccc2O)n2[c-]cc(C(F)(F)F)n2)n1.[Ir]
InChIInChI=1S/C38H30F5N5O.Ir/c1-35(2,29-14-9-16-32(45-29)36(3,31-13-7-8-21-44-31)25-19-18-24(39)23-27(25)40)30-15-10-17-33(46-30)37(4,26-11-5-6-12-28(26)49)48-22-20-34(47-48)38(41,42)43;/h5-18,20-21,23,49H,1-4H3;/q-2;
InChIKeyKRMCPXMQQRIAHM-UHFFFAOYSA-N
MW859.90 g/mol
LogP8.16
Rot. Bonds8

About 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium

2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium (PubChem CID 58621078) has the molecular formula C38H30F5IrN5O-2 and a molecular weight of 859.90 g/mol. Its IUPAC name is 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium.

Molecular Properties

Compound Name2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium
PubChem CID58621078
Molecular FormulaC38H30F5IrN5O-2
Molecular Weight859.90 g/mol
Exact Mass860.20
IUPAC Name2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium
SMILESCC(C)(c1cccc(C(C)(c2ccccn2)c2[c-]cc(F)cc2F)n1)c1cccc(C(C)(c2ccccc2O)n2[c-]cc(C(F)(F)F)n2)n1.[Ir]
InChIInChI=1S/C38H30F5N5O.Ir/c1-35(2,29-14-9-16-32(45-29)36(3,31-13-7-8-21-44-31)25-19-18-24(39)23-27(25)40)30-15-10-17-33(46-30)37(4,26-11-5-6-12-28(26)49)48-22-20-34(47-48)38(41,42)43;/h5-18,20-21,23,49H,1-4H3;/q-2;
InChIKeyKRMCPXMQQRIAHM-UHFFFAOYSA-N
XLogP8.16
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.90
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium with MolForge

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Related Compounds

2-[1-[6-[2-[6-[1-(2,4-Difluorophenyl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]phenol
CID 58621079
2-[1-(2,4-Difluorobenzene-6-id-1-yl)-1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]ethyl]phenol;iridium
CID 58621288
2-[6-[2-[6-(2-Hydroxyphenyl)-5-(3-methylbutan-2-yl)pyrazin-2-yl]propan-2-yl]-3-(3-methylbutan-2-yl)pyrazin-2-yl]phenol;platinum
CID 154612355
2-(4-Tert-butyl-2-pyridinyl)phenol;iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine
CID 177296464
Iridium;2-(4-pyridin-2-ylbenzene-5-id-1-yl)pyridine;2-pyridin-2-ylphenol
CID 177296486

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium?
The IUPAC name of 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium (CID 58621078) is 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium.
What is the SMILES notation for 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium?
The canonical SMILES for 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium is CC(C)(c1cccc(C(C)(c2ccccn2)c2[c-]cc(F)cc2F)n1)c1cccc(C(C)(c2ccccc2O)n2[c-]cc(C(F)(F)F)n2)n1.[Ir].
What is the InChIKey of 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium?
The InChIKey is KRMCPXMQQRIAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F5N5O.Ir/c1-35(2,29-14-9-16-32(45-29)36(3,31-13-7-8-21-44-31)25-19-18-24(39)23-27(25)40)30-15-10-17-33(46-30)37(4,26-11-5-6-12-28(26)49)48-22-20-34(47-48)38(41,42)43;/h5-18,20-21,23,49H,1-4H3;/q-2;.
What are the key properties of 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium?
2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium has a molecular weight of 859.90 g/mol, XLogP of 8.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[2-[6-[1-(2,4-difluorobenzene-6-id-1-yl)-1-pyridin-2-ylethyl]-2-pyridinyl]propan-2-yl]-2-pyridinyl]-1-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]ethyl]phenol;iridium is sourced from PubChem (CID 58621078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).