[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol

C108H102F18Ir4N4O16-4 — CID 157084685

About [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol

[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol (PubChem CID 157084685) has the molecular formula C108H102F18Ir4N4O16-4 and a molecular weight of 2822.85 g/mol. Its IUPAC name is [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol.

Molecular Properties

• Compound Name: [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol
• PubChem CID: 157084685
• Molecular Formula: C108H102F18Ir4N4O16-4
• Molecular Weight: 2822.85 g/mol
• Exact Mass: 2824.55
• IUPAC Name: [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol
• 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.COc1c[c-]c(-c2cc(-c3c(C(F)(F)F)cc(C)cc3C(F)(F)F)ccn2)c(CO)c1.COc1c[c-]c(-c2cc(CO)ccn2)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c[c-]c(-c2cc(CO)ccn2)c(CO)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(CO)ccn3)c(CO)c2)c(C)c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C22H16F6NO2.C22H22NO2.4C5H8O2.4Ir/c1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)13-5-6-29-19(10-13)16-4-3-15(31-2)9-14(16)11-30;1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)16-10-14(31-2)3-4-15(16)19-9-13(11-30)5-6-29-19;1-12-6-16(21(23,24)25)9-18(22(26,27)28)20(12)14-2-3-17(15(8-14)11-31)19-7-13(10-30)4-5-29-19;1-14-8-15(2)22(16(3)9-14)18-4-5-20(19(11-18)13-25)21-10-17(12-24)6-7-23-21;4*1-4(6)3-5(2)7;;;;/h2*3,5-10,30H,11H2,1-2H3;2,4-9,30-31H,10-11H2,1H3;4,6-11,24-25H,12-13H2,1-3H3;4*3,6H,1-2H3;;;;/q4*-1
• InChIKey: MILOHCLUNVVALZ-UHFFFAOYSA-N
• XLogP: 25.94
• TPSA: 340.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2822.85
LogP ≤ 5	25.94
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?

The IUPAC name of [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol (CID 157084685) is [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol.

What is the SMILES notation for [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?

The canonical SMILES for [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol 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.COc1c[c-]c(-c2cc(-c3c(C(F)(F)F)cc(C)cc3C(F)(F)F)ccn2)c(CO)c1.COc1c[c-]c(-c2cc(CO)ccn2)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c1.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c[c-]c(-c2cc(CO)ccn2)c(CO)c1.Cc1cc(C)c(-c2c[c-]c(-c3cc(CO)ccn3)c(CO)c2)c(C)c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?

The InChIKey is MILOHCLUNVVALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H16F6NO2.C22H22NO2.4C5H8O2.4Ir/c1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)13-5-6-29-19(10-13)16-4-3-15(31-2)9-14(16)11-30;1-12-7-17(21(23,24)25)20(18(8-12)22(26,27)28)16-10-14(31-2)3-4-15(16)19-9-13(11-30)5-6-29-19;1-12-6-16(21(23,24)25)9-18(22(26,27)28)20(12)14-2-3-17(15(8-14)11-31)19-7-13(10-30)4-5-29-19;1-14-8-15(2)22(16(3)9-14)18-4-5-20(19(11-18)13-25)21-10-17(12-24)6-7-23-21;4*1-4(6)3-5(2)7;;;;/h2*3,5-10,30H,11H2,1-2H3;2,4-9,30-31H,10-11H2,1H3;4,6-11,24-25H,12-13H2,1-3H3;4*3,6H,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol?

[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol has a molecular weight of 2822.85 g/mol, XLogP of 25.94, 20 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[2-[2-(hydroxymethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]methanol;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;[5-methoxy-2-[4-[4-methyl-2,6-bis(trifluoromethyl)phenyl]-2-pyridinyl]benzene-3-id-1-yl]methanol is sourced from PubChem (CID 157084685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).