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

C45H48IrNO2- — CID 162451996

IUPAC4-(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
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4)c4c5ccc(C)cc5ccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C32H24N.C13H24O2.Ir/c1-20-9-11-27-24(16-20)10-12-28-30-25(19-29(31(27)28)23-7-5-4-6-8-23)13-14-33-32(30)26-17-21(2)15-22(3)18-26;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-17,19H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyJWINNFKAGLQHLK-MEILSSRFSA-N
MW827.10 g/mol
LogP12.47
Rot. Bonds7

About 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

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 (PubChem CID 162451996) has the molecular formula C45H48IrNO2- and a molecular weight of 827.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162451996
Molecular FormulaC45H48IrNO2-
Molecular Weight827.10 g/mol
Exact Mass827.33
IUPAC Name4-(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
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4)c4c5ccc(C)cc5ccc4c23)cc(C)c1.[Ir]
InChIInChI=1S/C32H24N.C13H24O2.Ir/c1-20-9-11-27-24(16-20)10-12-28-30-25(19-29(31(27)28)23-7-5-4-6-8-23)13-14-33-32(30)26-17-21(2)15-22(3)18-26;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-17,19H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyJWINNFKAGLQHLK-MEILSSRFSA-N
XLogP12.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.10
LogP ≤ 512.47
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

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
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
(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
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
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
4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451978
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
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605
1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 161277043
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-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474956
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2nccc3cc(-c4ccccc4)c4c5ccc(C)cc5ccc4c23)cc(C)c1.[Ir].
What is the InChIKey of 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?
The InChIKey is JWINNFKAGLQHLK-MEILSSRFSA-N. The full InChI is InChI=1S/C32H24N.C13H24O2.Ir/c1-20-9-11-27-24(16-20)10-12-28-30-25(19-29(31(27)28)23-7-5-4-6-8-23)13-14-33-32(30)26-17-21(2)15-22(3)18-26;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-17,19H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of 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?
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 has a molecular weight of 827.10 g/mol, XLogP of 12.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162451996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).