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

C27H24F6IrNO4- — CID 58401464

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

(Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol (PubChem CID 58401464) has the molecular formula C27H24F6IrNO4- and a molecular weight of 732.70 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol
• PubChem CID: 58401464
• Molecular Formula: C27H24F6IrNO4-
• Molecular Weight: 732.70 g/mol
• Exact Mass: 733.12
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol
• SMILES: CC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(CO)ccn2)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c1.[Ir]
• InChI: InChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-7-17(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;1-4(6)3-5(2)7;/h3,5-10,30H,11H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: PDKBIUYSZOYOJW-LWFKIUJUSA-N
• XLogP: 7.10
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.70
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol (CID 58401464) is (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol.

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

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol is CC(=O)/C=C(/C)O.COc1c[c-]c(-c2cc(CO)ccn2)c(-c2c(C(F)(F)F)cc(C)cc2C(F)(F)F)c1.[Ir].

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

The InChIKey is PDKBIUYSZOYOJW-LWFKIUJUSA-N. The full InChI is InChI=1S/C22H16F6NO2.C5H8O2.Ir/c1-12-7-17(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;1-4(6)3-5(2)7;/h3,5-10,30H,11H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.

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

(Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol has a molecular weight of 732.70 g/mol, XLogP of 7.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;[2-[4-methoxy-2-[4-methyl-2,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]-4-pyridinyl]methanol is sourced from PubChem (CID 58401464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).