2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C30H39IrN2O2- — CID 153463552

IUPAC2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cc(C)[c-]c(-c2ccc3cccnc3n2)c1.[Ir]
InChIInChI=1S/C19H19N2.C11H20O2.Ir/c1-4-14(3)16-10-13(2)11-17(12-16)18-8-7-15-6-5-9-20-19(15)21-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-10,12,14H,4H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyXXDWASYXVFILLP-HXIBTQJOSA-N
MW651.87 g/mol
LogP8.01
Rot. Bonds4

About 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 153463552) has the molecular formula C30H39IrN2O2- and a molecular weight of 651.87 g/mol. Its IUPAC name is 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID153463552
Molecular FormulaC30H39IrN2O2-
Molecular Weight651.87 g/mol
Exact Mass652.26
IUPAC Name2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cc(C)[c-]c(-c2ccc3cccnc3n2)c1.[Ir]
InChIInChI=1S/C19H19N2.C11H20O2.Ir/c1-4-14(3)16-10-13(2)11-17(12-16)18-8-7-15-6-5-9-20-19(15)21-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-10,12,14H,4H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyXXDWASYXVFILLP-HXIBTQJOSA-N
XLogP8.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 58.01
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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Related Compounds

2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463288
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153437034
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
3-(3-ethyl-5-pentan-3-ylbenzene-2-id-1-yl)isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463547
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)selenopheno[2,3-b]pyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463413
2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153463391
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[3-methyl-5-(3-methylpentan-3-yl)benzene-2-id-1-yl]cinnoline
CID 153463228
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
CID 160696340
(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
4-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-7-hydroxy-2,4,4,8,8,10-hexamethylundec-6-en-5-one;iridium
CID 166026596

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 153463552) is 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.CCC(C)c1cc(C)[c-]c(-c2ccc3cccnc3n2)c1.[Ir].
What is the InChIKey of 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is XXDWASYXVFILLP-HXIBTQJOSA-N. The full InChI is InChI=1S/C19H19N2.C11H20O2.Ir/c1-4-14(3)16-10-13(2)11-17(12-16)18-8-7-15-6-5-9-20-19(15)21-18;1-10(2,3)8(12)7-9(13)11(4,5)6;/h5-10,12,14H,4H2,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 651.87 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-5-methylbenzene-6-id-1-yl)-1,8-naphthyridine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 153463552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).