1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium

C30H29IrN2O4- — CID 58401441

IUPAC1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.[Ir]
InChIInChI=1S/C25H21N2O2.C5H8O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;1-4(6)3-5(2)7;/h2-12,14-17,26H,18H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWUIXWYYBMRXKJJ-LWFKIUJUSA-N
MW673.79 g/mol
LogP6.89
Rot. Bonds8

About 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium

1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58401441) has the molecular formula C30H29IrN2O4- and a molecular weight of 673.79 g/mol. Its IUPAC name is 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58401441
Molecular FormulaC30H29IrN2O4-
Molecular Weight673.79 g/mol
Exact Mass674.18
IUPAC Name1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.[Ir]
InChIInChI=1S/C25H21N2O2.C5H8O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;1-4(6)3-5(2)7;/h2-12,14-17,26H,18H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWUIXWYYBMRXKJJ-LWFKIUJUSA-N
XLogP6.89
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.79
LogP ≤ 56.89
H-Bond Donors ≤ 52
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 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58401441) is 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.[Ir].
What is the InChIKey of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is WUIXWYYBMRXKJJ-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H21N2O2.C5H8O2.Ir/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;1-4(6)3-5(2)7;/h2-12,14-17,26H,18H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium?
1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 673.79 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58401441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).