CID 161467144

C156H120BF12Ir4N45SSi-20 — CID 161467144

About CID 161467144

CID 161467144 (PubChem CID 161467144) has the molecular formula C156H120BF12Ir4N45SSi-20 and a molecular weight of 3692.80 g/mol.

Molecular Properties

• Compound Name: CID 161467144
• PubChem CID: 161467144
• Molecular Formula: C156H120BF12Ir4N45SSi-20
• Molecular Weight: 3692.80 g/mol
• Exact Mass: 3693.88
• IUPAC Name: —
• SMILES: 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.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C28H20BF3N6.C28H20F3N7.C21H15F3N6Si.C19H9F3N6S.4C15H14N5.4Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;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;;;;/h2*4-7,9-15H,1-3H3;3-6,8-12H,1-2H3;1-4,6-10H;4*3-8,11-12H,1-2H3;;;;/q4*-2;4*-3
• InChIKey: QCHWJRRTSZEZLN-UHFFFAOYSA-N
• XLogP: 25.53
• TPSA: 432.60 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 22
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3692.80
LogP ≤ 5	25.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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 161467144?

The IUPAC name of CID 161467144 (CID 161467144) is not available.

What is the SMILES notation for CID 161467144?

The canonical SMILES for CID 161467144 is 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.C[Si](C)(c1cccc(-n2c3[c-]cncc3c3cnccc32)n1)c1cc(C(F)(F)F)n[n-]1.Cc1cc(C)c(B(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.Cc1cc(C)c(N(c2cccc(-n3c4[c-]cncc4c4cnccc43)n2)c2cc(C(F)(F)F)n[n-]2)c(C)c1.FC(F)(F)c1cc(Sc2cccc(-n3c4[c-]cncc4c4cnccc43)n2)[n-]n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of CID 161467144?

The InChIKey is QCHWJRRTSZEZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BF3N6.C28H20F3N7.C21H15F3N6Si.C19H9F3N6S.4C15H14N5.4Ir/c1-16-11-17(2)27(18(3)12-16)29(25-13-23(36-37-25)28(30,31)32)24-5-4-6-26(35-24)38-21-7-9-33-14-19(21)20-15-34-10-8-22(20)38;1-16-11-17(2)27(18(3)12-16)38(26-13-23(35-36-26)28(29,30)31)25-6-4-5-24(34-25)37-21-7-9-32-14-19(21)20-15-33-10-8-22(20)37;1-31(2,20-10-17(28-29-20)21(22,23)24)19-5-3-4-18(27-19)30-15-6-8-25-11-13(15)14-12-26-9-7-16(14)30;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;;;;/h2*4-7,9-15H,1-3H3;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 161467144?

CID 161467144 has a molecular weight of 3692.80 g/mol, XLogP of 25.53, 22 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161467144 is sourced from PubChem (CID 161467144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).