tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

C130H145F3Ir4N4O8-4 — CID 158477651

About tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one

tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (PubChem CID 158477651) has the molecular formula C130H145F3Ir4N4O8-4 and a molecular weight of 2717.47 g/mol. Its IUPAC name is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

Molecular Properties

• Compound Name: tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
• PubChem CID: 158477651
• Molecular Formula: C130H145F3Ir4N4O8-4
• Molecular Weight: 2717.47 g/mol
• Exact Mass: 2718.96
• IUPAC Name: tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C25H24N.C13H24O2.C7H9F3O2.2C5H8O2.4Ir/c4*1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;2*1-4(6)3-5(2)7;;;;/h4*6-13,15H,1-5H3;9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;2*3,6H,1-2H3;;;;/q4*-1
• InChIKey: XLJPEQRXDURNNB-UHFFFAOYSA-N
• XLogP: 35.23
• TPSA: 200.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2717.47
LogP ≤ 5	35.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The IUPAC name of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one (CID 158477651) is tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one.

What is the SMILES notation for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The canonical SMILES for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(F)(F)F.CCC(CC)C(=O)C=C(O)C(CC)CC.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.Cc1cccc2nc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)cc(C)c12.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

The InChIKey is XLJPEQRXDURNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H24N.C13H24O2.C7H9F3O2.2C5H8O2.4Ir/c4*1-16-9-8-12-22-24(16)17(2)13-23(26-22)19-14-18-10-6-7-11-20(18)21(15-19)25(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;1-4(2)5(11)3-6(12)7(8,9)10;2*1-4(6)3-5(2)7;;;;/h4*6-13,15H,1-5H3;9-11,14H,5-8H2,1-4H3;3-4,12H,1-2H3;2*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one?

tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one has a molecular weight of 2717.47 g/mol, XLogP of 35.23, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,5-dimethylquinoline);3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one is sourced from PubChem (CID 158477651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).