4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C40H48IrNO3- — CID 166570117

IUPAC4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nc3ccccc3c3ccoc23)[c-]c2ccccc12.[2H]/C(C(=O)C(C)(CC)CC)=C(/O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C25H20NO.C15H28O2.Ir/c1-25(2,3)21-15-17(14-16-8-4-5-9-18(16)21)23-24-20(12-13-27-24)19-10-6-7-11-22(19)26-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-13,15H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i;11D;
InChIKeyHEFKWZRGWUEOGL-SVWJDFHWSA-N
MW784.05 g/mol
LogP11.55
Rot. Bonds8

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 166570117) has the molecular formula C40H48IrNO3- and a molecular weight of 784.05 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID166570117
Molecular FormulaC40H48IrNO3-
Molecular Weight784.05 g/mol
Exact Mass784.33
IUPAC Name4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCC(C)(C)c1cc(-c2nc3ccccc3c3ccoc23)[c-]c2ccccc12.[2H]/C(C(=O)C(C)(CC)CC)=C(/O)C(C)(CC)CC.[Ir]
InChIInChI=1S/C25H20NO.C15H28O2.Ir/c1-25(2,3)21-15-17(14-16-8-4-5-9-18(16)21)23-24-20(12-13-27-24)19-10-6-7-11-22(19)26-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-13,15H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i;11D;
InChIKeyHEFKWZRGWUEOGL-SVWJDFHWSA-N
XLogP11.55
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.05
LogP ≤ 511.55
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

6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354621
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methylpropyl)furo[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 166570350
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581424
7-[6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)pyrimidin-4-yl]-4-(2-methylpropyl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171742278
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168816261
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(3-methyl-1-benzofuran-7-yl)furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718410
2-(1-benzofuran-3-yl)-7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718216
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 166570232
6-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1,3-dimethyl-10-(2-methylpropyl)-[1]benzofuro[3,2-c]quinoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 167354814
4-[2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-1-methanidylpyridin-1-ium-4-yl]furo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171741948
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5,14-dimethyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 168815917
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-pyridin-4-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581582

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 166570117) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2nc3ccccc3c3ccoc23)[c-]c2ccccc12.[2H]/C(C(=O)C(C)(CC)CC)=C(/O)C(C)(CC)CC.[Ir].
What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is HEFKWZRGWUEOGL-SVWJDFHWSA-N. The full InChI is InChI=1S/C25H20NO.C15H28O2.Ir/c1-25(2,3)21-15-17(14-16-8-4-5-9-18(16)21)23-24-20(12-13-27-24)19-10-6-7-11-22(19)26-23;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h4-13,15H,1-3H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;/i;11D;.
What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 784.05 g/mol, XLogP of 11.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)furo[2,3-c]quinoline;(Z)-5-deuterio-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 166570117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).