(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline

C30H38IrNO2- — CID 58704070

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc2ccc(-c3[c-]c(C)c(C)c(C)c3)nc2c1.[Ir]
InChIInChI=1S/C19H18N.C11H20O2.Ir/c1-12-5-6-16-7-8-18(20-19(16)9-12)17-10-13(2)15(4)14(3)11-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-10H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyFTNVDYUEJQOVSQ-HXIBTQJOSA-N
MW636.86 g/mol
LogP8.02
Rot. Bonds2

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline (PubChem CID 58704070) has the molecular formula C30H38IrNO2- and a molecular weight of 636.86 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
PubChem CID58704070
Molecular FormulaC30H38IrNO2-
Molecular Weight636.86 g/mol
Exact Mass637.25
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc2ccc(-c3[c-]c(C)c(C)c(C)c3)nc2c1.[Ir]
InChIInChI=1S/C19H18N.C11H20O2.Ir/c1-12-5-6-16-7-8-18(20-19(16)9-12)17-10-13(2)15(4)14(3)11-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-10H,1-4H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyFTNVDYUEJQOVSQ-HXIBTQJOSA-N
XLogP8.02
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 58.02
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'}, {'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;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline (CID 58704070) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1ccc2ccc(-c3[c-]c(C)c(C)c(C)c3)nc2c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?
The InChIKey is FTNVDYUEJQOVSQ-HXIBTQJOSA-N. The full InChI is InChI=1S/C19H18N.C11H20O2.Ir/c1-12-5-6-16-7-8-18(20-19(16)9-12)17-10-13(2)15(4)14(3)11-17;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-10H,1-4H3;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;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline has a molecular weight of 636.86 g/mol, XLogP of 8.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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;7-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline is sourced from PubChem (CID 58704070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).