CID 161478105

C158H115BF12Ir4N44OSi-20 — CID 161478105

About CID 161478105

CID 161478105 (PubChem CID 161478105) has the molecular formula C158H115BF12Ir4N44OSi-20 and a molecular weight of 3681.71 g/mol.

Molecular Properties

• Compound Name: CID 161478105
• PubChem CID: 161478105
• Molecular Formula: C158H115BF12Ir4N44OSi-20
• Molecular Weight: 3681.71 g/mol
• Exact Mass: 3682.86
• IUPAC Name: —
• SMILES: CC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C32H20BF3N6.C25H15F3N6Si.C22H15F3N6.C19H9F3N6O.4C15H14N5.4Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h5-9,11-16H,1-3H3;4-8,10-13H,2-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3
• InChIKey: MVXXSRHKXOJPDN-UHFFFAOYSA-N
• XLogP: 26.37
• TPSA: 443.33 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 21
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3681.71
LogP ≤ 5	26.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161478105?

The IUPAC name of CID 161478105 (CID 161478105) is not available.

What is the SMILES notation for CID 161478105?

The canonical SMILES for CID 161478105 is CC(C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.FC(F)(F)c1cc(Oc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc(B(c2cc(C(F)(F)F)n[n-]2)c2c(C)cc(C)cc2C)n1.[C-]#[N+]c1ccc2c(c1)c1cc(C#N)c[c-]c1n2-c1cccc([Si](C)(C)c2cc(C(F)(F)F)n[n-]2)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 161478105?

The InChIKey is MVXXSRHKXOJPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20BF3N6.C25H15F3N6Si.C22H15F3N6.C19H9F3N6O.4C15H14N5.4Ir/c1-18-12-19(2)31(20(3)13-18)33(29-16-27(40-41-29)32(34,35)36)28-6-5-7-30(39-28)42-25-10-8-21(17-37)14-23(25)24-15-22(38-4)9-11-26(24)42;1-30-16-8-10-20-18(12-16)17-11-15(14-29)7-9-19(17)34(20)22-5-4-6-23(31-22)35(2,3)24-13-21(32-33-24)25(26,27)28;1-21(2,18-10-19(30-29-18)22(23,24)25)17-4-3-5-20(28-17)31-15-6-8-26-11-13(15)14-12-27-9-7-16(14)31;20-19(21,22)15-8-18(27-26-15)29-17-3-1-2-16(25-17)28-13-4-6-23-9-11(13)12-10-24-7-5-14(12)28;4*1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;;;;/h5-9,11-16H,1-3H3;4-8,10-13H,2-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3;;;;.

What are the key properties of CID 161478105?

CID 161478105 has a molecular weight of 3681.71 g/mol, XLogP of 26.37, 21 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161478105 is sourced from PubChem (CID 161478105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).