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

C27H24F6IrNO4- — CID 58401800

IUPAC[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c[c-]c(-c2cc(CO)ccn2)c(CO)c1.[Ir]
InChIInChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-6-16(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;1-4(6)3-5(2)7;/h2,4-9,30-31H,10-11H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIKBWPOSMMNGQQQ-LWFKIUJUSA-N
MW732.70 g/mol
LogP6.58
Rot. Bonds5

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

[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58401800) has the molecular formula C27H24F6IrNO4- and a molecular weight of 732.70 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;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58401800
Molecular FormulaC27H24F6IrNO4-
Molecular Weight732.70 g/mol
Exact Mass733.12
IUPAC Name[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c[c-]c(-c2cc(CO)ccn2)c(CO)c1.[Ir]
InChIInChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-6-16(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;1-4(6)3-5(2)7;/h2,4-9,30-31H,10-11H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyIKBWPOSMMNGQQQ-LWFKIUJUSA-N
XLogP6.58
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.70
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(3,5-Dibutyl-2-pyridin-2-ylphenyl)methanol
CID 12104499
1-[2-[2,6-Bis(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol
CID 20151711
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[2-methoxy-4-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872561
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57872618
2-(2,4-dimethoxybenzene-6-id-1-yl)-4-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872667
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872745
(Z)-4-hydroxypent-3-en-2-one;4-methoxy-2-[2-methoxy-4-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum
CID 57872758
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 57872923
2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001

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;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58401800) is [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium.
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;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for [2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1-c1c[c-]c(-c2cc(CO)ccn2)c(CO)c1.[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;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is IKBWPOSMMNGQQQ-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-6-16(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;1-4(6)3-5(2)7;/h2,4-9,30-31H,10-11H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
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;(Z)-4-hydroxypent-3-en-2-one;iridium?
[2-[2-(hydroxymethyl)-4-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 732.70 g/mol, XLogP of 6.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58401800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).