4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium

C29H32IrN3- — CID 140826387

About 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium

4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium (PubChem CID 140826387) has the molecular formula C29H32IrN3- and a molecular weight of 614.81 g/mol. Its IUPAC name is 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium.

Molecular Properties

• Compound Name: 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
• PubChem CID: 140826387
• Molecular Formula: C29H32IrN3-
• Molecular Weight: 614.81 g/mol
• Exact Mass: 615.22
• IUPAC Name: 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
• SMILES: CC1(C)c2c[c-]c(-c3ccc(-c4ncc5c(n4)C4CCC5C4)cn3)cc2C(C)(C)C1(C)C.[Ir]
• InChI: InChI=1S/C29H32N3.Ir/c1-27(2)22-11-9-18(14-23(22)28(3,4)29(27,5)6)24-12-10-20(15-30-24)26-31-16-21-17-7-8-19(13-17)25(21)32-26;/h10-12,14-17,19H,7-8,13H2,1-6H3;/q-1
• InChIKey: DAJPTEJMWNUVMH-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?

The IUPAC name of 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium (CID 140826387) is 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium.

What is the SMILES notation for 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?

The canonical SMILES for 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium is CC1(C)c2c[c-]c(-c3ccc(-c4ncc5c(n4)C4CCC5C4)cn3)cc2C(C)(C)C1(C)C.[Ir].

What is the InChIKey of 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?

The InChIKey is DAJPTEJMWNUVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N3.Ir/c1-27(2)22-11-9-18(14-23(22)28(3,4)29(27,5)6)24-12-10-20(15-30-24)26-31-16-21-17-7-8-19(13-17)25(21)32-26;/h10-12,14-17,19H,7-8,13H2,1-6H3;/q-1;.

What are the key properties of 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?

4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium has a molecular weight of 614.81 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium is sourced from PubChem (CID 140826387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).