(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline

C32H37IrN2O2- — CID 162693196

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(ccc3c(-c4[c-]cccc4)nc(C)nc32)c1.[Ir]
InChIInChI=1S/C21H17N2.C11H20O2.Ir/c1-13-11-14(2)19-17(12-13)9-10-18-20(16-7-5-4-6-8-16)22-15(3)23-21(18)19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,9-12H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyATONFZQNRIZAQG-HXIBTQJOSA-N
MW673.88 g/mol
LogP8.26
Rot. Bonds2

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline (PubChem CID 162693196) has the molecular formula C32H37IrN2O2- and a molecular weight of 673.88 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
PubChem CID162693196
Molecular FormulaC32H37IrN2O2-
Molecular Weight673.88 g/mol
Exact Mass674.25
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(ccc3c(-c4[c-]cccc4)nc(C)nc32)c1.[Ir]
InChIInChI=1S/C21H17N2.C11H20O2.Ir/c1-13-11-14(2)19-17(12-13)9-10-18-20(16-7-5-4-6-8-16)22-15(3)23-21(18)19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,9-12H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyATONFZQNRIZAQG-HXIBTQJOSA-N
XLogP8.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.88
LogP ≤ 58.26
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693371
8-tert-butyl-2,10-dimethyl-4-(3-phenylbenzene-6-id-1-yl)benzo[h]quinazoline;(Z)-6-ethyl-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;iridium
CID 162692400
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8,10-bis(2-methylpropyl)-4-phenylbenzo[h]quinazoline
CID 162693367
4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-methyl-8,10-di(propan-2-yl)benzo[h]quinazoline;4-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-methyl-10-propan-2-ylbenzo[h]quinazoline;3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;5-hydroxy-2,2,4,6,6-pentamethylhept-4-en-3-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);trimethyl-(2-methyl-4-phenylbenzo[h]quinazolin-10-yl)silane;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 163761681
[4-(4-fluorobenzene-6-id-1-yl)-2-methylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 162692749
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-2,10-dimethylbenzo[h]quinazolin-8-yl]-trimethylgermane;iridium
CID 162693219
(Z)-3-ethyl-6-hydroxy-3,7,7-trimethyloct-5-en-4-one;iridium;9-methyl-4-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162693019
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
CID 176722766
4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
4-(3,5-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693297

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline (CID 162693196) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(ccc3c(-c4[c-]cccc4)nc(C)nc32)c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline?
The InChIKey is ATONFZQNRIZAQG-HXIBTQJOSA-N. The full InChI is InChI=1S/C21H17N2.C11H20O2.Ir/c1-13-11-14(2)19-17(12-13)9-10-18-20(16-7-5-4-6-8-16)22-15(3)23-21(18)19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-7,9-12H,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;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline has a molecular weight of 673.88 g/mol, XLogP of 8.26, 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;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline is sourced from PubChem (CID 162693196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).