(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline

C39H40IrNO3- — CID 167354560

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(C)cc(-c3nc4ccccc4c4c3oc3ccccc34)[c-]c2c1.[Ir]
InChIInChI=1S/C28H20NO.C11H20O2.Ir/c1-16-12-17(2)25-18(3)14-20(15-19(25)13-16)27-28-26(21-8-4-6-10-23(21)29-27)22-9-5-7-11-24(22)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-14H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCXXHDLMTYKUPER-HXIBTQJOSA-N
MW762.97 g/mol
LogP10.77
Rot. Bonds2

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline (PubChem CID 167354560) has the molecular formula C39H40IrNO3- and a molecular weight of 762.97 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline
PubChem CID167354560
Molecular FormulaC39H40IrNO3-
Molecular Weight762.97 g/mol
Exact Mass763.26
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(C)cc(-c3nc4ccccc4c4c3oc3ccccc34)[c-]c2c1.[Ir]
InChIInChI=1S/C28H20NO.C11H20O2.Ir/c1-16-12-17(2)25-18(3)14-20(15-19(25)13-16)27-28-26(21-8-4-6-10-23(21)29-27)22-9-5-7-11-24(22)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-14H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCXXHDLMTYKUPER-HXIBTQJOSA-N
XLogP10.77
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 510.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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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;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline (CID 167354560) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(C)cc(-c3nc4ccccc4c4c3oc3ccccc34)[c-]c2c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline?
The InChIKey is CXXHDLMTYKUPER-HXIBTQJOSA-N. The full InChI is InChI=1S/C28H20NO.C11H20O2.Ir/c1-16-12-17(2)25-18(3)14-20(15-19(25)13-16)27-28-26(21-8-4-6-10-23(21)29-27)22-9-5-7-11-24(22)30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-14H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline has a molecular weight of 762.97 g/mol, XLogP of 10.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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;6-(4,5,7-trimethyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 167354560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).