2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol

C56H37F6IrN2O- — CID 59356184

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol
SMILESC=C(O)c1ccccn1.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C49H30F6N.C7H7NO.Ir/c50-48(51,52)39-28-38(29-40(30-39)49(53,54)55)41-27-26-37(31-56-41)47-45(35-22-12-4-13-23-35)43(33-18-8-2-9-19-33)42(32-16-6-1-7-17-32)44(34-20-10-3-11-21-34)46(47)36-24-14-5-15-25-36;1-6(9)7-4-2-3-5-8-7;/h1-28,30-31H;2-5,9H,1H2;/q-1;;
InChIKeyZPOIJACUDGYGJQ-UHFFFAOYSA-N
MW1060.13 g/mol
LogP16.20
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol (PubChem CID 59356184) has the molecular formula C56H37F6IrN2O- and a molecular weight of 1060.13 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol
PubChem CID59356184
Molecular FormulaC56H37F6IrN2O-
Molecular Weight1060.13 g/mol
Exact Mass1060.24
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol
SMILESC=C(O)c1ccccn1.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C49H30F6N.C7H7NO.Ir/c50-48(51,52)39-28-38(29-40(30-39)49(53,54)55)41-27-26-37(31-56-41)47-45(35-22-12-4-13-23-35)43(33-18-8-2-9-19-33)42(32-16-6-1-7-17-32)44(34-20-10-3-11-21-34)46(47)36-24-14-5-15-25-36;1-6(9)7-4-2-3-5-8-7;/h1-28,30-31H;2-5,9H,1H2;/q-1;;
InChIKeyZPOIJACUDGYGJQ-UHFFFAOYSA-N
XLogP16.20
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.13
LogP ≤ 516.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol 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

1,9-Bis(2-pyridyl)phenalen-1-ol
CID 46907260
(2R,3S)-3-isoquinolin-1-yl-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 139121135
[1-[(4-Pyridin-2-ylphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 15452124
1,1,1,3,3,3-Hexafluoro-2-[4-[4-[[4-(isoquinolin-3-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 46891652
1,1,1,3,3,3-Hexafluoro-2-[3-phenyl-4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]propan-2-ol
CID 52914833
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;diphenyl-[5-(trifluoromethyl)-2H-pyrrol-2-yl]methanol;iridium
CID 57588829
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol
CID 58461833
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
CID 59005633
Bis(2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine);1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
CID 60133638
[3-[5-(2-methylphenyl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methanol
CID 68180641
1,1,1-trifluoro-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]-3-(6-methylindol-1-yl)propan-2-ol
CID 71213194
1,1,1-trifluoro-3-(4-fluoroindol-1-yl)-2-[1-(4-fluorophenyl)-1H-isoindol-5-yl]propan-2-ol
CID 71213214

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol (CID 59356184) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol is C=C(O)c1ccccn1.FC(F)(F)c1[c-]c(-c2ccc(-c3c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c(-c4ccccc4)c3-c3ccccc3)cn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol?
The InChIKey is ZPOIJACUDGYGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F6N.C7H7NO.Ir/c50-48(51,52)39-28-38(29-40(30-39)49(53,54)55)41-27-26-37(31-56-41)47-45(35-22-12-4-13-23-35)43(33-18-8-2-9-19-33)42(32-16-6-1-7-17-32)44(34-20-10-3-11-21-34)46(47)36-24-14-5-15-25-36;1-6(9)7-4-2-3-5-8-7;/h1-28,30-31H;2-5,9H,1H2;/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol has a molecular weight of 1060.13 g/mol, XLogP of 16.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-5-(2,3,4,5,6-pentakis-phenylphenyl)pyridine;iridium;1-pyridin-2-ylethenol is sourced from PubChem (CID 59356184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).