CID 157362002

C146H109Ir3N9O3-6 — CID 157362002

About CID 157362002

CID 157362002 (PubChem CID 157362002) has the molecular formula C146H109Ir3N9O3-6 and a molecular weight of 2649.40 g/mol.

Molecular Properties

• Compound Name: CID 157362002
• PubChem CID: 157362002
• Molecular Formula: C146H109Ir3N9O3-6
• Molecular Weight: 2649.40 g/mol
• Exact Mass: 2649.98
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C34H21N2O.C17H20N.C14H14N.C13H12N.3Ir/c3*1-20-14-22(18-35)10-13-25(20)29-16-32(36-19-21(29)2)28-9-5-8-27-31-15-24-12-11-23-6-3-4-7-26(23)30(24)17-33(31)37-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;/h3*3-8,10-17,19H,1-2H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;3-6,8-9H,1-2H3;;;/q6*-1;;;/i3*1D3,2D3;1D3,11D2;1D3,3D3;1D3,2D3
• InChIKey: PRJBZDDBIBGLCW-NYTBMGCRSA-N
• XLogP: 37.81
• TPSA: 188.13 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2649.40
LogP ≤ 5	37.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157362002?

The IUPAC name of CID 157362002 (CID 157362002) is not available.

What is the SMILES notation for CID 157362002?

The canonical SMILES for CID 157362002 is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C)c(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc(C#N)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].

What is the InChIKey of CID 157362002?

The InChIKey is PRJBZDDBIBGLCW-NYTBMGCRSA-N. The full InChI is InChI=1S/3C34H21N2O.C17H20N.C14H14N.C13H12N.3Ir/c3*1-20-14-22(18-35)10-13-25(20)29-16-32(36-19-21(29)2)28-9-5-8-27-31-15-24-12-11-23-6-3-4-7-26(23)30(24)17-33(31)37-34(27)28;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;1-10-4-6-13(7-5-10)14-8-11(2)12(3)9-15-14;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;;;/h3*3-8,10-17,19H,1-2H3;5-8,10,12H,11H2,1-4H3;4-6,8-9H,1-3H3;3-6,8-9H,1-2H3;;;/q6*-1;;;/i3*1D3,2D3;1D3,11D2;1D3,3D3;1D3,2D3;;;.

What are the key properties of CID 157362002?

CID 157362002 has a molecular weight of 2649.40 g/mol, XLogP of 37.81, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157362002 is sourced from PubChem (CID 157362002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).