3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C34H35IrNO2-2 — CID 166512505

About 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 166512505) has the molecular formula C34H35IrNO2-2 and a molecular weight of 681.88 g/mol. Its IUPAC name is 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 166512505
• Molecular Formula: C34H35IrNO2-2
• Molecular Weight: 681.88 g/mol
• Exact Mass: 682.23
• IUPAC Name: 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.Cc1[c-]c(-c2[c-]cc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir]
• InChI: InChI=1S/C29H27N.C5H8O2.Ir/c1-18-12-19(2)15-24(14-18)26-10-11-27(28-22(5)8-7-9-23(28)6)30-29(26)25-16-20(3)13-21(4)17-25;1-4(6)3-5(2)7;/h7-9,11-14,16-17H,1-6H3;3,6H,1-2H3;/q-2;;/b;4-3-
• InChIKey: XBRZKPMZUARPSU-LWFKIUJUSA-N
• XLogP: 8.57
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.88
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 166512505) is 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1[c-]c(-c2[c-]cc(-c3c(C)cccc3C)nc2-c2cc(C)cc(C)c2)cc(C)c1.[Ir].

What is the InChIKey of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is XBRZKPMZUARPSU-LWFKIUJUSA-N. The full InChI is InChI=1S/C29H27N.C5H8O2.Ir/c1-18-12-19(2)15-24(14-18)26-10-11-27(28-22(5)8-7-9-23(28)6)30-29(26)25-16-20(3)13-21(4)17-25;1-4(6)3-5(2)7;/h7-9,11-14,16-17H,1-6H3;3,6H,1-2H3;/q-2;;/b;4-3-;.

What are the key properties of 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?

3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 681.88 g/mol, XLogP of 8.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dimethylbenzene-6-id-1-yl)-6-(2,6-dimethylphenyl)-2-(3,5-dimethylphenyl)-4H-pyridin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 166512505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).