tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C91H77F3Ir5N6O9PtS3-6 — CID 160837017

About tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 160837017) has the molecular formula C91H77F3Ir5N6O9PtS3-6 and a molecular weight of 2708.01 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 160837017
• Molecular Formula: C91H77F3Ir5N6O9PtS3-6
• Molecular Weight: 2708.01 g/mol
• Exact Mass: 2710.27
• IUPAC Name: tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
• SMILES: CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C13H8NO.2C13H8NS.C12H7F3N.C11H8N.C9H6NS.4C5H8O2.5Ir.Pt/c3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;;/h3*1-6,8-9H;1-4,6-8H;1-6,8-9H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1
• InChIKey: PQWYVKQWKYTHTA-UHFFFAOYSA-N
• XLogP: 23.68
• TPSA: 239.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2708.01
LogP ≤ 5	23.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 160837017) is tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is PQWYVKQWKYTHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO.2C13H8NS.C12H7F3N.C11H8N.C9H6NS.4C5H8O2.5Ir.Pt/c3*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;;/h3*1-6,8-9H;1-4,6-8H;1-6,8-9H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.

What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?

tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2708.01 g/mol, XLogP of 23.68, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 160837017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).