CID 159414250

C172H160Ir3N6O3Si3-6 — CID 159414250

About CID 159414250

CID 159414250 (PubChem CID 159414250) has the molecular formula C172H160Ir3N6O3Si3-6 and a molecular weight of 3053.32 g/mol.

Molecular Properties

• Compound Name: CID 159414250
• PubChem CID: 159414250
• Molecular Formula: C172H160Ir3N6O3Si3-6
• Molecular Weight: 3053.32 g/mol
• Exact Mass: 3053.29
• IUPAC Name: —
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](CC)(CC)CC)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](CC)(CC)CC)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](CC)(CC)CC)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C39H36NOSi.C20H18N.C19H16N.C16H18N.3Ir/c3*1-6-42(7-2,8-3)29-18-19-30(25(4)20-29)34-22-37(40-24-26(34)5)33-15-11-14-32-36-21-28-17-16-27-12-9-10-13-31(27)35(28)23-38(36)41-39(32)33;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;;;/h3*9-14,16-24H,6-8H2,1-5H3;4-9,11-13H,1-3H3;3-9,11-13H,1-2H3;5-7,9-11H,1-4H3;;;/q6*-1;;;/i3*4D3,5D3;1D3,3D3;1D3,2D3;1D3
• InChIKey: HSIIRILHVORNPK-JZDHIKLPSA-N
• XLogP: 46.38
• TPSA: 116.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3053.32
LogP ≤ 5	46.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of CID 159414250?

The IUPAC name of CID 159414250 (CID 159414250) is not available.

What is the SMILES notation for CID 159414250?

The canonical SMILES for CID 159414250 is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](CC)(CC)CC)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](CC)(CC)CC)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2cc4c(ccc5ccccc54)cc23)cc1-c1ccc([Si](CC)(CC)CC)cc1C([2H])([2H])[2H].[Ir].[Ir].[Ir].

What is the InChIKey of CID 159414250?

The InChIKey is HSIIRILHVORNPK-JZDHIKLPSA-N. The full InChI is InChI=1S/3C39H36NOSi.C20H18N.C19H16N.C16H18N.3Ir/c3*1-6-42(7-2,8-3)29-18-19-30(25(4)20-29)34-22-37(40-24-26(34)5)33-15-11-14-32-36-21-28-17-16-27-12-9-10-13-31(27)35(28)23-38(36)41-39(32)33;1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;1-12-5-7-13(8-6-12)15-10-9-14(11-17-15)16(2,3)4;;;/h3*9-14,16-24H,6-8H2,1-5H3;4-9,11-13H,1-3H3;3-9,11-13H,1-2H3;5-7,9-11H,1-4H3;;;/q6*-1;;;/i3*4D3,5D3;1D3,3D3;1D3,2D3;1D3;;;.

What are the key properties of CID 159414250?

CID 159414250 has a molecular weight of 3053.32 g/mol, XLogP of 46.38, 34 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159414250 is sourced from PubChem (CID 159414250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).