1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C42H48IrNO2- — CID 162451971

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncc(C)c3ccc4cc(C)c(-c5ccccc5)cc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C29H24N.C13H24O2.Ir/c1-18-12-19(2)14-24(13-18)29-28-25(21(4)17-30-29)11-10-23-15-20(3)26(16-27(23)28)22-8-6-5-7-9-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-13,15-17H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyTVTDMQQJSHYFEN-MEILSSRFSA-N
MW791.07 g/mol
LogP11.62
Rot. Bonds7

About 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 162451971) has the molecular formula C42H48IrNO2- and a molecular weight of 791.07 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
PubChem CID162451971
Molecular FormulaC42H48IrNO2-
Molecular Weight791.07 g/mol
Exact Mass791.33
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncc(C)c3ccc4cc(C)c(-c5ccccc5)cc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C29H24N.C13H24O2.Ir/c1-18-12-19(2)14-24(13-18)29-28-25(21(4)17-30-29)11-10-23-15-20(3)26(16-27(23)28)22-8-6-5-7-9-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-13,15-17H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyTVTDMQQJSHYFEN-MEILSSRFSA-N
XLogP11.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.07
LogP ≤ 511.62
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-11-phenylnaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451996
1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451975
4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluoro-10-(2-phenylphenyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 155619403
4-(3,5-dimethylbenzene-6-id-1-yl)-2-ethylnaphtho[2,1-h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692446
[2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinolin-6-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 156675645
4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693317
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692664
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
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 166026548
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-6-phenylbenzo[h]isoquinoline;iridium
CID 155620695
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692902
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692636

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 162451971) is 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncc(C)c3ccc4cc(C)c(-c5ccccc5)cc4c23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The InChIKey is TVTDMQQJSHYFEN-MEILSSRFSA-N. The full InChI is InChI=1S/C29H24N.C13H24O2.Ir/c1-18-12-19(2)14-24(13-18)29-28-25(21(4)17-30-29)11-10-23-15-20(3)26(16-27(23)28)22-8-6-5-7-9-22;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h5-13,15-17H,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 791.07 g/mol, XLogP of 11.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-4,8-dimethyl-9-phenylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162451971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).