4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine

C46H36IrN2O2-2 — CID 164802916

About 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine (PubChem CID 164802916) has the molecular formula C46H36IrN2O2-2 and a molecular weight of 841.02 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine
• PubChem CID: 164802916
• Molecular Formula: C46H36IrN2O2-2
• Molecular Weight: 841.02 g/mol
• Exact Mass: 841.24
• IUPAC Name: 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine
• SMILES: CC(C)c1c2oc3ccccc3c2c(-c2ccnc(-c3[c-]cccc3)c2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir]
• InChI: InChI=1S/C32H22NO2.C14H14N.Ir/c1-19(2)27-29-22-12-6-8-14-25(22)35-32(29)28(30-23-13-7-9-15-26(23)34-31(27)30)21-16-17-33-24(18-21)20-10-4-3-5-11-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-10,12-19H,1-2H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: IHIYFHAADIUJLH-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.02
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine?

The IUPAC name of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine (CID 164802916) is 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine.

What is the SMILES notation for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine?

The canonical SMILES for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine is CC(C)c1c2oc3ccccc3c2c(-c2ccnc(-c3[c-]cccc3)c2)c2oc3ccccc3c12.Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.[Ir].

What is the InChIKey of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine?

The InChIKey is IHIYFHAADIUJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22NO2.C14H14N.Ir/c1-19(2)27-29-22-12-6-8-14-25(22)35-32(29)28(30-23-13-7-9-15-26(23)34-31(27)30)21-16-17-33-24(18-21)20-10-4-3-5-11-20;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h3-10,12-19H,1-2H3;4-6,8-9H,1-3H3;/q2*-1;.

What are the key properties of 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine?

4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine has a molecular weight of 841.02 g/mol, XLogP of 12.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-phenyl-4-(12-propan-2-yl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl)pyridine is sourced from PubChem (CID 164802916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).