disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate

C96H98F3Ir2N4Na2O12S-7 — CID 157122567

About disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate

disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate (PubChem CID 157122567) has the molecular formula C96H98F3Ir2N4Na2O12S-7 and a molecular weight of 2019.33 g/mol. Its IUPAC name is disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate
• PubChem CID: 157122567
• Molecular Formula: C96H98F3Ir2N4Na2O12S-7
• Molecular Weight: 2019.33 g/mol
• Exact Mass: 2019.59
• IUPAC Name: disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate
• SMILES: CC(=O)CC(C)=O.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.C[OH2+].C[OH2+].Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1cccc(-c2nccc3c2ccc2ccccc23)c1.O=CO[O-].O=S(=O)([O-])C(F)(F)F.[H-].[H]/[O+]=C(\C)C=C(C)O.[Ir-3].[Ir-3].[Na+].[Na+]
• InChI: InChI=1S/2C21H20N.C20H15N.C20H14N.2C5H8O2.CHF3O3S.CH2O3.2CH4O.2Ir.2Na.H/c2*1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;2*1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;2*1-4(6)3-5(2)7;2-1(3,4)8(5,6)7;2-1-4-3;2*1-2;;;;;/h2*4-10,12-15H,1-3H3;2-13H,1H3;2-6,8-13H,1H3;3H2,1-2H3;3,6H,1-2H3;(H,5,6,7);1,3H;2*2H,1H3;;;;;/q2*-1;;-1;;;;;;;2*-3;2*+1;-1/p+1
• InChIKey: JLYNRSOBITUMPL-UHFFFAOYSA-O
• XLogP: 14.40
• TPSA: 279.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2019.33
LogP ≤ 5	14.40
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;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate?

The IUPAC name of disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate (CID 157122567) is disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate.

What is the SMILES notation for disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate?

The canonical SMILES for disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate is CC(=O)CC(C)=O.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.CC(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.C[OH2+].C[OH2+].Cc1cc[c-]c(-c2nccc3c2ccc2ccccc23)c1.Cc1cccc(-c2nccc3c2ccc2ccccc23)c1.O=CO[O-].O=S(=O)([O-])C(F)(F)F.[H-].[H]/[O+]=C(\C)C=C(C)O.[Ir-3].[Ir-3].[Na+].[Na+].

What is the InChIKey of disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate?

The InChIKey is JLYNRSOBITUMPL-UHFFFAOYSA-O. The full InChI is InChI=1S/2C21H20N.C20H15N.C20H14N.2C5H8O2.CHF3O3S.CH2O3.2CH4O.2Ir.2Na.H/c2*1-21(2,3)19-12-13-22-20(15-19)18-11-7-10-17(14-18)16-8-5-4-6-9-16;2*1-14-5-4-7-16(13-14)20-19-10-9-15-6-2-3-8-17(15)18(19)11-12-21-20;2*1-4(6)3-5(2)7;2-1(3,4)8(5,6)7;2-1-4-3;2*1-2;;;;;/h2*4-10,12-15H,1-3H3;2-13H,1H3;2-6,8-13H,1H3;3H2,1-2H3;3,6H,1-2H3;(H,5,6,7);1,3H;2*2H,1H3;;;;;/q2*-1;;-1;;;;;;;2*-3;2*+1;-1/p+1.

What are the key properties of disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate?

disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate has a molecular weight of 2019.33 g/mol, XLogP of 14.40, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(4-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine);hydride;4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium(3-));4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;methyloxidanium;4-(3-methylphenyl)benzo[f]isoquinoline;oxido formate;pentane-2,4-dione;trifluoromethanesulfonate is sourced from PubChem (CID 157122567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).