2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol

C50H40F3IrN5O-2 — CID 171438726

IUPAC2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol
SMILESCC(C)c1cc(-c2ncccn2)cc(C(C)C)c1-c1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.Oc1ccccc1-c1cc(C(F)(F)F)cc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C32H29N4.C18H11F3NO.Ir/c1-21(2)27-19-26(32-35-14-9-15-36-32)20-28(22(3)4)31(27)25-17-23(29-10-5-7-12-33-29)16-24(18-25)30-11-6-8-13-34-30;19-18(20,21)13-10-15(12-6-2-1-3-7-12)22-16(11-13)14-8-4-5-9-17(14)23;/h5-15,17-22H,1-4H3;1-6,8-11,23H;/q2*-1;
InChIKeyDFHYKQHFUYJUSM-UHFFFAOYSA-N
MW976.12 g/mol
LogP12.92
Rot. Bonds8

About 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol

2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol (PubChem CID 171438726) has the molecular formula C50H40F3IrN5O-2 and a molecular weight of 976.12 g/mol. Its IUPAC name is 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol
PubChem CID171438726
Molecular FormulaC50H40F3IrN5O-2
Molecular Weight976.12 g/mol
Exact Mass976.28
IUPAC Name2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol
SMILESCC(C)c1cc(-c2ncccn2)cc(C(C)C)c1-c1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.Oc1ccccc1-c1cc(C(F)(F)F)cc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C32H29N4.C18H11F3NO.Ir/c1-21(2)27-19-26(32-35-14-9-15-36-32)20-28(22(3)4)31(27)25-17-23(29-10-5-7-12-33-29)16-24(18-25)30-11-6-8-13-34-30;19-18(20,21)13-10-15(12-6-2-1-3-7-12)22-16(11-13)14-8-4-5-9-17(14)23;/h5-15,17-22H,1-4H3;1-6,8-11,23H;/q2*-1;
InChIKeyDFHYKQHFUYJUSM-UHFFFAOYSA-N
XLogP12.92
TPSA84.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.12
LogP ≤ 512.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4,4-difluoro-3-methylpiperidin-1-yl)-2-ethyl-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoro-7,8-dihydronaphthalen-2-ol;2-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164534295
2,4-Ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[2-tert-butyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 166496350
4-[4-(1-Buta-1,3-dien-2-ylpiperidin-4-yl)-8-fluoro-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 168899671
CID 171043802
CID 171043802
2-[6-Fluoro-2-(1-methylpiperidin-3-yl)pyrido[2,3-d]pyrimidin-7-yl]-3,5-dimethylphenol
CID 171085462
2-[6-(4-fluorobenzene-6-id-1-yl)-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol;iridium;4-[7-phenyl-3-[10-(trifluoromethyl)benzo[g]quinazolin-4-yl]-2H-pyren-2-id-1-yl]-10-(trifluoromethyl)benzo[g]quinazoline
CID 171438680
Bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylphenolate;ruthenium(2+);tetrafluoroborate
CID 139140066
2-[6-[2-(2-Hydroxyphenyl)pyrimidin-4-yl]-2-pyridinyl]phenol;platinum
CID 135961556
2-[4-(3,5-Ditert-butylphenyl)-6-(3-pyrimidin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;platinum
CID 136012923
2-[6-[3-(2,6-Dipyridin-3-ylpyrimidin-4-yl)phenyl]-2-pyridinyl]phenol
CID 137299724
2-[4-[2-[3-[2-[3-[6-[4-[2-[3,5-Bis[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]-3-hydroxyphenyl]-3-pyridinyl]-2-methylimidazo[2,1-a]isoquinolin-8-yl]ethyl]-5-[2-(2-methylimidazo[2,1-a]isoquinolin-8-yl)ethyl]phenyl]phenyl]phenyl]pyridin-4-ol
CID 139429209
2-[6-[4-[9-(4-Tert-butyl-2-pyridinyl)fluoren-9-yl]imidazol-3-id-2-yl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol;platinum
CID 140746153

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol?
The IUPAC name of 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol (CID 171438726) is 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol.
What is the SMILES notation for 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol?
The canonical SMILES for 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol is CC(C)c1cc(-c2ncccn2)cc(C(C)C)c1-c1cc(-c2ccccn2)[c-]c(-c2ccccn2)c1.Oc1ccccc1-c1cc(C(F)(F)F)cc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol?
The InChIKey is DFHYKQHFUYJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N4.C18H11F3NO.Ir/c1-21(2)27-19-26(32-35-14-9-15-36-32)20-28(22(3)4)31(27)25-17-23(29-10-5-7-12-33-29)16-24(18-25)30-11-6-8-13-34-30;19-18(20,21)13-10-15(12-6-2-1-3-7-12)22-16(11-13)14-8-4-5-9-17(14)23;/h5-15,17-22H,1-4H3;1-6,8-11,23H;/q2*-1;.
What are the key properties of 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol?
2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol has a molecular weight of 976.12 g/mol, XLogP of 12.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dipyridin-2-ylbenzene-4-id-1-yl)-3,5-di(propan-2-yl)phenyl]pyrimidine;iridium;2-[6-phenyl-4-(trifluoromethyl)-2-pyridinyl]phenol is sourced from PubChem (CID 171438726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).