2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)

C177H169F5Ir6N10O12Rh2S2-8 — CID 158304159

About 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)

2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine) (PubChem CID 158304159) has the molecular formula C177H169F5Ir6N10O12Rh2S2-8 and a molecular weight of 4146.59 g/mol. Its IUPAC name is 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine).

Molecular Properties

• Compound Name: 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)
• PubChem CID: 158304159
• Molecular Formula: C177H169F5Ir6N10O12Rh2S2-8
• Molecular Weight: 4146.59 g/mol
• Exact Mass: 4148.82
• IUPAC Name: 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)
• SMILES: CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)CC(C)O.CCCCCC(CC)c1ccc(-c2cc(Oc3cc[c-]c(-c4ccccn4)c3)cc(-c3ccc(C(CC)CCCCC)cc3)c2)cc1.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Rh].[Rh].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C45H52NO.C29H20NO.C17H12N.C13H9F3N.C11H6F2N.C11H8N.C11H20O2.2C9H6NS.2C6H5NO2.C5H12O2.C5H8O2.6Ir.2Rh/c1-5-9-11-16-34(7-3)36-21-25-38(26-22-36)41-30-42(39-27-23-37(24-28-39)35(8-4)17-12-10-6-2)33-44(32-41)47-43-19-15-18-40(31-43)45-20-13-14-29-46-45;1-3-10-22(11-4-1)25-18-26(23-12-5-2-6-13-23)21-28(20-25)31-27-15-9-14-24(19-27)29-16-7-8-17-30-29;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-2-6-10-8(4-1)9-5-3-7-11-9;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;;/h13-15,19-35H,5-12,16-17H2,1-4H3;1-13,15-21H;1-9,11-13H;2-5,7-8H,1H3;1-4,6-7H;1-6,8-9H;7,12H,1-6H3;2*1-4,6-7H;2*1-4H,(H,8,9);4-7H,3H2,1-2H3;3,6H,1-2H3;;;;;;;;/q6*-1;;2*-1
• InChIKey: XFORAKBCONPZMP-UHFFFAOYSA-N
• XLogP: 45.99
• TPSA: 337.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4146.59
LogP ≤ 5	45.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)?

The IUPAC name of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine) (CID 158304159) is 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine).

What is the SMILES notation for 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)?

The canonical SMILES for 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine) is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(O)CC(C)O.CCCCCC(CC)c1ccc(-c2cc(Oc3cc[c-]c(-c4ccccn4)c3)cc(-c3ccc(C(CC)CCCCC)cc3)c2)cc1.Cc1cc(-c2[c-]cccc2)nc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Rh].[Rh].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(Oc2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)?

The InChIKey is XFORAKBCONPZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52NO.C29H20NO.C17H12N.C13H9F3N.C11H6F2N.C11H8N.C11H20O2.2C9H6NS.2C6H5NO2.C5H12O2.C5H8O2.6Ir.2Rh/c1-5-9-11-16-34(7-3)36-21-25-38(26-22-36)41-30-42(39-27-23-37(24-28-39)35(8-4)17-12-10-6-2)33-44(32-41)47-43-19-15-18-40(31-43)45-20-13-14-29-46-45;1-3-10-22(11-4-1)25-18-26(23-12-5-2-6-13-23)21-28(20-25)31-27-15-9-14-24(19-27)29-16-7-8-17-30-29;1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;1-9-7-11(10-5-3-2-4-6-10)17-12(8-9)13(14,15)16;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;2*1-2-6-10-8(4-1)9-5-3-7-11-9;2*8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;;;/h13-15,19-35H,5-12,16-17H2,1-4H3;1-13,15-21H;1-9,11-13H;2-5,7-8H,1H3;1-4,6-7H;1-6,8-9H;7,12H,1-6H3;2*1-4,6-7H;2*1-4H,(H,8,9);4-7H,3H2,1-2H3;3,6H,1-2H3;;;;;;;;/q6*-1;;2*-1;;;;;;;;;;;;.

What are the key properties of 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine)?

2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine) has a molecular weight of 4146.59 g/mol, XLogP of 45.99, 35 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,5-bis(4-octan-3-ylphenyl)phenoxy]benzene-6-id-1-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-[3-(3,5-diphenylphenoxy)benzene-6-id-1-yl]pyridine;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pentane-2,4-diol;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine;bis(pyridine-2-carboxylic acid);bis(rhodium);bis(2-(3H-thiophen-3-id-2-yl)pyridine) is sourced from PubChem (CID 158304159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).