acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate

C53H72F6IrN2O2P — CID 139110731

IUPACacetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate
SMILESC1=C\CC/C=C\CC/1.CC#N.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.F[P-](F)(F)(F)(F)F.[Ir+3].c1ccccc1
InChIInChI=1S/C37H53NO2.C8H12.C6H6.C2H3N.F6P.Ir/c1-33(2,3)22-16-25(31(39)27(18-22)36(10,11)12)29-20-24(35(7,8)9)21-30(38-29)26-17-23(34(4,5)6)19-28(32(26)40)37(13,14)15;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-2-3;1-7(2,3,4,5)6;/h16-21,39-40H,1-15H3;1-2,7-8H,3-6H2;1-6H;1H3;;/q;;;;-1;+3/p-2/b;2-1-,8-7-;;;;
InChIKeyDCVTZIWRBCYHAK-NSNKXZTFSA-L
MW1106.35 g/mol
LogP17.32
Rot. Bonds2

About acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate

acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate (PubChem CID 139110731) has the molecular formula C53H72F6IrN2O2P and a molecular weight of 1106.35 g/mol. Its IUPAC name is acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate.

Molecular Properties

Compound Nameacetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate
PubChem CID139110731
Molecular FormulaC53H72F6IrN2O2P
Molecular Weight1106.35 g/mol
Exact Mass1106.49
IUPAC Nameacetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate
SMILESC1=C\CC/C=C\CC/1.CC#N.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.F[P-](F)(F)(F)(F)F.[Ir+3].c1ccccc1
InChIInChI=1S/C37H53NO2.C8H12.C6H6.C2H3N.F6P.Ir/c1-33(2,3)22-16-25(31(39)27(18-22)36(10,11)12)29-20-24(35(7,8)9)21-30(38-29)26-17-23(34(4,5)6)19-28(32(26)40)37(13,14)15;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-2-3;1-7(2,3,4,5)6;/h16-21,39-40H,1-15H3;1-2,7-8H,3-6H2;1-6H;1H3;;/q;;;;-1;+3/p-2/b;2-1-,8-7-;;;;
InChIKeyDCVTZIWRBCYHAK-NSNKXZTFSA-L
XLogP17.32
TPSA82.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.35
LogP ≤ 517.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate?
The IUPAC name of acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate (CID 139110731) is acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate.
What is the SMILES notation for acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate?
The canonical SMILES for acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate is C1=C\CC/C=C\CC/1.CC#N.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c1.F[P-](F)(F)(F)(F)F.[Ir+3].c1ccccc1.
What is the InChIKey of acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate?
The InChIKey is DCVTZIWRBCYHAK-NSNKXZTFSA-L. The full InChI is InChI=1S/C37H53NO2.C8H12.C6H6.C2H3N.F6P.Ir/c1-33(2,3)22-16-25(31(39)27(18-22)36(10,11)12)29-20-24(35(7,8)9)21-30(38-29)26-17-23(34(4,5)6)19-28(32(26)40)37(13,14)15;1-2-4-6-8-7-5-3-1;1-2-4-6-5-3-1;1-2-3;1-7(2,3,4,5)6;/h16-21,39-40H,1-15H3;1-2,7-8H,3-6H2;1-6H;1H3;;/q;;;;-1;+3/p-2/b;2-1-,8-7-;;;;.
What are the key properties of acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate?
acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate has a molecular weight of 1106.35 g/mol, XLogP of 17.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;benzene;(1Z,5Z)-cycloocta-1,5-diene;2,4-ditert-butyl-6-[4-tert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]phenolate;iridium(3+);hexafluorophosphate is sourced from PubChem (CID 139110731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).