3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C100H86F3Ir5N7O8PtS-6 — CID 158072778

IUPAC3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=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-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C22H15N2.C15H10N.C12H7F3N.2C11H8N.C9H6NS.4C5H8O2.5Ir.Pt/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;2*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;;;;;;/h1-12,14-16H;1-7,9-11H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyFXFNMEYDVOFXGN-UHFFFAOYSA-N
MW2759.05 g/mol
LogP24.39
Rot. Bonds12

About 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 158072778) has the molecular formula C100H86F3Ir5N7O8PtS-6 and a molecular weight of 2759.05 g/mol. Its IUPAC name is 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID158072778
Molecular FormulaC100H86F3Ir5N7O8PtS-6
Molecular Weight2759.05 g/mol
Exact Mass2761.40
IUPAC Name3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=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-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C22H15N2.C15H10N.C12H7F3N.2C11H8N.C9H6NS.4C5H8O2.5Ir.Pt/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;2*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;;;;;;/h1-12,14-16H;1-7,9-11H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyFXFNMEYDVOFXGN-UHFFFAOYSA-N
XLogP24.39
TPSA239.43 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002759.05
LogP ≤ 524.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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'}

Analyze 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 158072778) is 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(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 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(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-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is FXFNMEYDVOFXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C15H10N.C12H7F3N.2C11H8N.C9H6NS.4C5H8O2.5Ir.Pt/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;2*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;;;;;;/h1-12,14-16H;1-7,9-11H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.
What are the key properties of 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(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 2759.05 g/mol, XLogP of 24.39, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2-phenylpyrazine;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(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 158072778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).