iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C33H19IrN2O- — CID 148825845

About iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 148825845) has the molecular formula C33H19IrN2O- and a molecular weight of 651.75 g/mol. Its IUPAC name is iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• PubChem CID: 148825845
• Molecular Formula: C33H19IrN2O-
• Molecular Weight: 651.75 g/mol
• Exact Mass: 652.11
• IUPAC Name: iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
• SMILES: [Ir].[c-]1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc1-c1nccc2ccccc12
• InChI: InChI=1S/C33H19N2O.Ir/c1-2-10-25-21(7-1)17-18-34-32(25)24-9-5-8-22(19-24)23-15-16-28-27(20-23)26-11-6-14-31-33(26)35(28)29-12-3-4-13-30(29)36-31;/h1-8,10-20H;/q-1
• InChIKey: OEMDSYDGAXALNQ-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.75
LogP ≤ 5	8.57
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 iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The IUPAC name of iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 148825845) is iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is [Ir].[c-]1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)cc1-c1nccc2ccccc12.

What is the InChIKey of iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

The InChIKey is OEMDSYDGAXALNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H19N2O.Ir/c1-2-10-25-21(7-1)17-18-34-32(25)24-9-5-8-22(19-24)23-15-16-28-27(20-23)26-11-6-14-31-33(26)35(28)29-12-3-4-13-30(29)36-31;/h1-8,10-20H;/q-1;.

What are the key properties of iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?

iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 651.75 g/mol, XLogP of 8.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;5-(3-isoquinolin-1-ylbenzene-4-id-1-yl)-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 148825845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).