10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C56H59IrN2O3- — CID 176779398

About 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 176779398) has the molecular formula C56H59IrN2O3- and a molecular weight of 1009.37 g/mol. Its IUPAC name is 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 176779398
• Molecular Formula: C56H59IrN2O3-
• Molecular Weight: 1009.37 g/mol
• Exact Mass: 1009.47
• IUPAC Name: 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2ccc3c4cc[c-]c(-c5cc(-c6cc7ccc(-c8ccc(C(C)(C)C)cc8)cc7cc6C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn5)c4oc3c2n1.[Ir]
• InChI: InChI=1S/C43H35N2O.C13H24O2.Ir/c1-25-20-32-21-30(28-14-17-33(18-15-28)43(4,5)6)12-13-31(32)22-37(25)38-23-39(44-24-26(38)2)36-9-7-8-34-35-19-16-29-11-10-27(3)45-40(29)42(35)46-41(34)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-8,10-24H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,2D3,3D3
• InChIKey: GARNJUUTYGMVTF-RPNXHXOUSA-N
• XLogP: 15.57
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.37
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 176779398) is 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])([2H])c1ccc2ccc3c4cc[c-]c(-c5cc(-c6cc7ccc(-c8ccc(C(C)(C)C)cc8)cc7cc6C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn5)c4oc3c2n1.[Ir].

What is the InChIKey of 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is GARNJUUTYGMVTF-RPNXHXOUSA-N. The full InChI is InChI=1S/C43H35N2O.C13H24O2.Ir/c1-25-20-32-21-30(28-14-17-33(18-15-28)43(4,5)6)12-13-31(32)22-37(25)38-23-39(44-24-26(38)2)36-9-7-8-34-35-19-16-29-11-10-27(3)45-40(29)42(35)46-41(34)36;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-8,10-24H,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i1D3,2D3,3D3;;.

What are the key properties of 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1009.37 g/mol, XLogP of 15.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[6-(4-tert-butylphenyl)-3-(trideuteriomethyl)naphthalen-2-yl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 176779398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).