disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate

C98H102F3Ir2N4Na2O12S-7 — CID 158064251

About disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate

disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate (PubChem CID 158064251) has the molecular formula C98H102F3Ir2N4Na2O12S-7 and a molecular weight of 2047.38 g/mol. Its IUPAC name is disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate
• PubChem CID: 158064251
• Molecular Formula: C98H102F3Ir2N4Na2O12S-7
• Molecular Weight: 2047.38 g/mol
• Exact Mass: 2047.63
• IUPAC Name: disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate
• SMILES: CC(C)(C)C(=O)CC(=O)C(C)(C)C.C[OH2+].C[OH2+].O=CO[O-].O=S(=O)([O-])C(F)(F)F.[H-].[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir-3].[Ir-3].[Na+].[Na+].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(-c3nccc4c3ccc3ccccc34)cc2)cc1
• InChI: InChI=1S/C25H17N.C25H16N.2C11H8N.2C11H20O2.CHF3O3S.CH2O3.2CH4O.2Ir.2Na.H/c2*1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2-1(3,4)8(5,6)7;2-1-4-3;2*1-2;;;;;/h1-17H;1-12,14-17H;2*1-6,8-9H;7H2,1-6H3;7,12H,1-6H3;(H,5,6,7);1,3H;2*2H,1H3;;;;;/q;3*-1;;;;;;;2*-3;2*+1;-1/p+1
• InChIKey: KIVQJIXIIUCXBU-UHFFFAOYSA-O
• XLogP: 15.30
• TPSA: 279.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.38
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate?

The IUPAC name of disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate (CID 158064251) is disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate.

What is the SMILES notation for disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate?

The canonical SMILES for disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate is CC(C)(C)C(=O)CC(=O)C(C)(C)C.C[OH2+].C[OH2+].O=CO[O-].O=S(=O)([O-])C(F)(F)F.[H-].[H]/[O+]=C(/C=C(O)C(C)(C)C)C(C)(C)C.[Ir-3].[Ir-3].[Na+].[Na+].[c-]1cc(-c2ccccc2)ccc1-c1nccc2c1ccc1ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2ccc(-c3nccc4c3ccc3ccccc34)cc2)cc1.

What is the InChIKey of disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate?

The InChIKey is KIVQJIXIIUCXBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H17N.C25H16N.2C11H8N.2C11H20O2.CHF3O3S.CH2O3.2CH4O.2Ir.2Na.H/c2*1-2-6-18(7-3-1)19-10-12-21(13-11-19)25-24-15-14-20-8-4-5-9-22(20)23(24)16-17-26-25;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-10(2,3)8(12)7-9(13)11(4,5)6;2-1(3,4)8(5,6)7;2-1-4-3;2*1-2;;;;;/h1-17H;1-12,14-17H;2*1-6,8-9H;7H2,1-6H3;7,12H,1-6H3;(H,5,6,7);1,3H;2*2H,1H3;;;;;/q;3*-1;;;;;;;2*-3;2*+1;-1/p+1.

What are the key properties of disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate?

disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate has a molecular weight of 2047.38 g/mol, XLogP of 15.30, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;hydride;(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene)oxidanium;bis(iridium(3-));methyloxidanium;oxido formate;4-(4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-phenylphenyl)benzo[f]isoquinoline;bis(2-phenylpyridine);2,2,6,6-tetramethylheptane-3,5-dione;trifluoromethanesulfonate is sourced from PubChem (CID 158064251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).