2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H28IrNO5- — CID 59661694

IUPAC2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)cc(Oc2ccccc2)c1-c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C29H20NO3.C5H8O2.Ir/c1-4-10-22(11-5-1)31-25-16-17-27(29(21-25)33-24-14-8-3-9-15-24)28-20-26(18-19-30-28)32-23-12-6-2-7-13-23;1-4(6)3-5(2)7;/h1-16,18-21H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDONBPZMTUVPNCU-LWFKIUJUSA-N
MW722.82 g/mol
LogP8.96
Rot. Bonds8

About 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59661694) has the molecular formula C34H28IrNO5- and a molecular weight of 722.82 g/mol. Its IUPAC name is 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59661694
Molecular FormulaC34H28IrNO5-
Molecular Weight722.82 g/mol
Exact Mass723.16
IUPAC Name2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)cc(Oc2ccccc2)c1-c1cc(Oc2ccccc2)ccn1
InChIInChI=1S/C29H20NO3.C5H8O2.Ir/c1-4-10-22(11-5-1)31-25-16-17-27(29(21-25)33-24-14-8-3-9-15-24)28-20-26(18-19-30-28)32-23-12-6-2-7-13-23;1-4(6)3-5(2)7;/h1-16,18-21H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyDONBPZMTUVPNCU-LWFKIUJUSA-N
XLogP8.96
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.82
LogP ≤ 58.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59661694) is 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)cc(Oc2ccccc2)c1-c1cc(Oc2ccccc2)ccn1.
What is the InChIKey of 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is DONBPZMTUVPNCU-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H20NO3.C5H8O2.Ir/c1-4-10-22(11-5-1)31-25-16-17-27(29(21-25)33-24-14-8-3-9-15-24)28-20-26(18-19-30-28)32-23-12-6-2-7-13-23;1-4(6)3-5(2)7;/h1-16,18-21H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 722.82 g/mol, XLogP of 8.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diphenoxybenzene-6-id-1-yl)-4-phenoxypyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59661694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).