(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)

C69H58IrN4O2-2 — CID 58224582

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir]
InChIInChI=1S/2C29H19N2.C11H20O2.Ir/c2*1-19-18-30-28-24-14-12-22(20-8-4-2-5-9-20)16-26(24)27-17-23(21-10-6-3-7-11-21)13-15-25(27)29(28)31-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-13,15-18H,1H3;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKeyQJDDDHVXGJYEGB-JKSWPDJKSA-N
MW1167.47 g/mol
LogP17.84
Rot. Bonds5

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) (PubChem CID 58224582) has the molecular formula C69H58IrN4O2-2 and a molecular weight of 1167.47 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide).

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
PubChem CID58224582
Molecular FormulaC69H58IrN4O2-2
Molecular Weight1167.47 g/mol
Exact Mass1167.42
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir]
InChIInChI=1S/2C29H19N2.C11H20O2.Ir/c2*1-19-18-30-28-24-14-12-22(20-8-4-2-5-9-20)16-26(24)27-17-23(21-10-6-3-7-11-21)13-15-25(27)29(28)31-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-13,15-18H,1H3;7,12H,1-6H3;/q2*-1;;/b;;8-7-;
InChIKeyQJDDDHVXGJYEGB-JKSWPDJKSA-N
XLogP17.84
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001167.47
LogP ≤ 517.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) (CID 58224582) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide).
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.Cc1cnc2c3[c-]cc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc3c2n1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?
The InChIKey is QJDDDHVXGJYEGB-JKSWPDJKSA-N. The full InChI is InChI=1S/2C29H19N2.C11H20O2.Ir/c2*1-19-18-30-28-24-14-12-22(20-8-4-2-5-9-20)16-26(24)27-17-23(21-10-6-3-7-11-21)13-15-25(27)29(28)31-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-13,15-18H,1H3;7,12H,1-6H3;/q2*-1;;/b;;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide)?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) has a molecular weight of 1167.47 g/mol, XLogP of 17.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;bis(3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide) is sourced from PubChem (CID 58224582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).