2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

C48H40IrN2O2-2 — CID 164802720

About 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium

2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 164802720) has the molecular formula C48H40IrN2O2-2 and a molecular weight of 869.08 g/mol. Its IUPAC name is 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 164802720
• Molecular Formula: C48H40IrN2O2-2
• Molecular Weight: 869.08 g/mol
• Exact Mass: 869.27
• IUPAC Name: 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc(C(C)(C)C)c2)cc1-c1cc2c3ccccc3oc2c2oc3ccccc3c12.[Ir]
• InChI: InChI=1S/C34H26NO2.C14H14N.Ir/c1-20-19-35-28(21-10-9-11-22(16-21)34(2,3)4)18-25(20)26-17-27-23-12-5-7-14-29(23)36-32(27)33-31(26)24-13-6-8-15-30(24)37-33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h5-9,11-19H,1-4H3;4-6,8-9H,1-3H3;/q2*-1
• InChIKey: UWAGEQWVTXKQAM-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	13.09
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 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium (CID 164802720) is 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium.

What is the SMILES notation for 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The canonical SMILES for 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is Cc1c[c-]c(-c2cc(C)c(C)cn2)cc1.Cc1cnc(-c2[c-]ccc(C(C)(C)C)c2)cc1-c1cc2c3ccccc3oc2c2oc3ccccc3c12.[Ir].

What is the InChIKey of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

The InChIKey is UWAGEQWVTXKQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26NO2.C14H14N.Ir/c1-20-19-35-28(21-10-9-11-22(16-21)34(2,3)4)18-25(20)26-17-27-23-12-5-7-14-29(23)36-32(27)33-31(26)24-13-6-8-15-30(24)37-33;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;/h5-9,11-19H,1-4H3;4-6,8-9H,1-3H3;/q2*-1;.

What are the key properties of 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium?

2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 869.08 g/mol, XLogP of 13.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 164802720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).