tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate

C120H103ClF20Ir5N31O2P3-8 — CID 158591840

About tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate

tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate (PubChem CID 158591840) has the molecular formula C120H103ClF20Ir5N31O2P3-8 and a molecular weight of 3480.78 g/mol. Its IUPAC name is tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate.

Molecular Properties

• Compound Name: tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate
• PubChem CID: 158591840
• Molecular Formula: C120H103ClF20Ir5N31O2P3-8
• Molecular Weight: 3480.78 g/mol
• Exact Mass: 3482.57
• IUPAC Name: tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate
• SMILES: CC(=O)C=C(C)O.Cc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.Cc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.Cl[Ir+2].Cn1ccnc1-c1cccc(-c2nccn2C)n1.Cn1ccnc1-c1cccc(-c2nccn2C)n1.Cn1ccnc1-c1cccc(-c2nccn2C)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C14H13N4.3C13H13N5.C11H6F2N.3C11H8N.C5H8O2.4CN.ClH.3F6P.5Ir/c2*1-11-6-8-17(15-11)13-4-3-5-14(10-13)18-9-7-12(2)16-18;3*1-17-8-6-14-12(17)10-4-3-5-11(16-10)13-15-7-9-18(13)2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;4*1-2;;3*1-7(2,3,4,5)6;;;;;/h5*3-9H,1-2H3;1-4,6-7H;3*1-6,8-9H;3,6H,1-2H3;;;;;1H;;;;;;;;/q2*-1;;;;4*-1;;4*-1;;3*-1;;;;2*+3/p-1
• InChIKey: UXBPERLZDRCDEU-UHFFFAOYSA-M
• XLogP: 33.32
• TPSA: 400.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 15
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3480.78
LogP ≤ 5	33.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate?

The IUPAC name of tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate (CID 158591840) is tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate.

What is the SMILES notation for tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate?

The canonical SMILES for tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate is CC(=O)C=C(C)O.Cc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.Cc1ccn(-c2[c-]c(-n3ccc(C)n3)ccc2)n1.Cl[Ir+2].Cn1ccnc1-c1cccc(-c2nccn2C)n1.Cn1ccnc1-c1cccc(-c2nccn2C)n1.Cn1ccnc1-c1cccc(-c2nccn2C)n1.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.Fc1c[c-]c(-c2ccccn2)c(F)c1.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate?

The InChIKey is UXBPERLZDRCDEU-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H13N4.3C13H13N5.C11H6F2N.3C11H8N.C5H8O2.4CN.ClH.3F6P.5Ir/c2*1-11-6-8-17(15-11)13-4-3-5-14(10-13)18-9-7-12(2)16-18;3*1-17-8-6-14-12(17)10-4-3-5-11(16-10)13-15-7-9-18(13)2;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;4*1-2;;3*1-7(2,3,4,5)6;;;;;/h5*3-9H,1-2H3;1-4,6-7H;3*1-6,8-9H;3,6H,1-2H3;;;;;1H;;;;;;;;/q2*-1;;;;4*-1;;4*-1;;3*-1;;;;2*+3/p-1.

What are the key properties of tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate?

tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate has a molecular weight of 3480.78 g/mol, XLogP of 33.32, 15 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2,6-bis(1-methylimidazol-2-yl)pyridine);chloroiridium(2+);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);iridium(3+);bis(3-methyl-1-[3-(3-methylpyrazol-1-yl)benzene-2-id-1-yl]pyrazole);tris(2-phenylpyridine);tetracyanide;trihexafluorophosphate is sourced from PubChem (CID 158591840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).