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

C40H31F4IrN3O-2 — CID 58621288

IUPAC2-[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
SMILESCC(C)(c1cccc(C(C)(c2ccccn2)c2[c-]cc(F)cc2F)n1)c1cccc(C(C)(c2[c-]cc(F)cc2F)c2ccccc2O)n1.[Ir]
InChIInChI=1S/C40H31F4N3O.Ir/c1-38(2,34-15-10-17-37(47-34)40(4,35-13-7-8-22-45-35)28-21-19-26(42)24-31(28)44)33-14-9-16-36(46-33)39(3,29-11-5-6-12-32(29)48)27-20-18-25(41)23-30(27)43;/h5-19,22-24,48H,1-4H3;/q-2;
InChIKeyONPUTMNUXMRYHX-UHFFFAOYSA-N
MW837.92 g/mol
LogP8.77
Rot. Bonds8

About 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

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 (PubChem CID 58621288) has the molecular formula C40H31F4IrN3O-2 and a molecular weight of 837.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID58621288
Molecular FormulaC40H31F4IrN3O-2
Molecular Weight837.92 g/mol
Exact Mass838.20
IUPAC Name2-[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
SMILESCC(C)(c1cccc(C(C)(c2ccccn2)c2[c-]cc(F)cc2F)n1)c1cccc(C(C)(c2[c-]cc(F)cc2F)c2ccccc2O)n1.[Ir]
InChIInChI=1S/C40H31F4N3O.Ir/c1-38(2,34-15-10-17-37(47-34)40(4,35-13-7-8-22-45-35)28-21-19-26(42)24-31(28)44)33-14-9-16-36(46-33)39(3,29-11-5-6-12-32(29)48)27-20-18-25(41)23-30(27)43;/h5-19,22-24,48H,1-4H3;/q-2;
InChIKeyONPUTMNUXMRYHX-UHFFFAOYSA-N
XLogP8.77
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.92
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
11,19,32-Trifluoro-14,16,35-trioxa-36,42,43-triaza-15-aluminanonacyclo[13.13.7.57,23.12,6.124,28.08,13.017,22.029,34.137,41]tritetraconta-2(42),3,5,8(13),9,11,17(22),18,20,24,26,28(36),29(34),30,32,37,39,41(43)-octadecaene
CID 58224752
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
2-(2,4-Difluorobenzene-6-id-1-yl)-6-[4-(phenoxy)-1-pyridin-2-yl-1-[6-(trifluoromethyl)-2-pyridinyl]butyl]pyridine;iridium;phenol
CID 58621418
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]-3,6-difluorophenol
CID 136012898
2-[4-(3,5-Ditert-butylphenyl)-6-(2,6-difluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012905
2-[4-(3,5-Ditert-butylphenyl)-6-(3-pyridin-2-ylphenyl)-2-pyridinyl]-3,6-difluorophenol
CID 136012909
2-[4-(3,5-Ditert-butylphenyl)-6-(2,4-difluoro-5-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012914
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-pyridin-2-ylphenyl)-2-pyridinyl]phenol
CID 136012931
2-[4-(3,5-Ditert-butylphenyl)-6-(6-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 136012943
2-[4-(3,5-Ditert-butylphenyl)-6-(4-fluoro-3-isoquinolin-3-ylphenyl)-2-pyridinyl]phenol
CID 136635372
2-[4-(3,5-Ditert-butylphenyl)-6-(6-ethenyl-2-fluoro-5-pyridin-2-yl-3-pyridinyl)-2-pyridinyl]phenol
CID 137166838

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(c1cccc(C(C)(c2ccccn2)c2[c-]cc(F)cc2F)n1)c1cccc(C(C)(c2[c-]cc(F)cc2F)c2ccccc2O)n1.[Ir].
What is the InChIKey of 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?
The InChIKey is ONPUTMNUXMRYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31F4N3O.Ir/c1-38(2,34-15-10-17-37(47-34)40(4,35-13-7-8-22-45-35)28-21-19-26(42)24-31(28)44)33-14-9-16-36(46-33)39(3,29-11-5-6-12-32(29)48)27-20-18-25(41)23-30(27)43;/h5-19,22-24,48H,1-4H3;/q-2;.
What are the key properties of 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?
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 has a molecular weight of 837.92 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58621288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).