CID 158016046

C138H114Cl3F9N24Pt5Si — CID 158016046

About CID 158016046

CID 158016046 (PubChem CID 158016046) has the molecular formula C138H114Cl3F9N24Pt5Si and a molecular weight of 3389.41 g/mol.

Molecular Properties

• Compound Name: CID 158016046
• PubChem CID: 158016046
• Molecular Formula: C138H114Cl3F9N24Pt5Si
• Molecular Weight: 3389.41 g/mol
• Exact Mass: 3385.66
• IUPAC Name: —
• SMILES: CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(Cl)cc4F)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4Cl)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-n2[c-]nc([Si](C)(C)C)n2)n1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(-c3ccccc3)cc(C(C)(C)c3cc(-c4ccccc4)cc(-c4[c-]cc(Cl)c(C#N)c4F)n3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2]
• InChI: InChI=1S/C39H22ClF3N4.2C25H23ClFN5.C25H23F2N5.C24H23F2N5Si.5Pt/c1-39(2,34-20-25(23-10-6-4-7-11-23)18-32(46-34)27-14-16-30(40)29(22-44)36(27)42)35-21-26(24-12-8-5-9-13-24)19-33(47-35)28-15-17-31(41)38(45-3)37(28)43;1-24(2,3)23-28-15-32(31-23)22-11-7-10-21(30-22)25(4,5)20-9-6-8-19(29-20)17-13-12-16(27)14-18(17)26;2*1-24(2,3)23-28-15-32(31-23)22-11-7-10-21(30-22)25(4,5)20-9-6-8-19(29-20)17-13-12-16(26)14-18(17)27;1-24(2,20-9-6-8-19(28-20)17-13-12-16(25)14-18(17)26)21-10-7-11-22(29-21)31-15-27-23(30-31)32(3,4)5;;;;;/h4-13,16-21H,1-2H3;4*6-12,14H,1-5H3;;;;;/q5*-2;5*+2
• InChIKey: KWJCASBHUQGUDJ-UHFFFAOYSA-N
• XLogP: 31.73
• TPSA: 279.89 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3389.41
LogP ≤ 5	31.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 158016046?

The IUPAC name of CID 158016046 (CID 158016046) is not available.

What is the SMILES notation for CID 158016046?

The canonical SMILES for CID 158016046 is CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(Cl)cc4F)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4Cl)n3)n2)n1.CC(C)(C)c1n[c-]n(-c2cccc(C(C)(C)c3cccc(-c4[c-]cc(F)cc4F)n3)n2)n1.CC(C)(c1cccc(-c2[c-]cc(F)cc2F)n1)c1cccc(-n2[c-]nc([Si](C)(C)C)n2)n1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(-c3ccccc3)cc(C(C)(C)c3cc(-c4ccccc4)cc(-c4[c-]cc(Cl)c(C#N)c4F)n3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].

What is the InChIKey of CID 158016046?

The InChIKey is KWJCASBHUQGUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22ClF3N4.2C25H23ClFN5.C25H23F2N5.C24H23F2N5Si.5Pt/c1-39(2,34-20-25(23-10-6-4-7-11-23)18-32(46-34)27-14-16-30(40)29(22-44)36(27)42)35-21-26(24-12-8-5-9-13-24)19-33(47-35)28-15-17-31(41)38(45-3)37(28)43;1-24(2,3)23-28-15-32(31-23)22-11-7-10-21(30-22)25(4,5)20-9-6-8-19(29-20)17-13-12-16(27)14-18(17)26;2*1-24(2,3)23-28-15-32(31-23)22-11-7-10-21(30-22)25(4,5)20-9-6-8-19(29-20)17-13-12-16(26)14-18(17)27;1-24(2,20-9-6-8-19(28-20)17-13-12-16(25)14-18(17)26)21-10-7-11-22(29-21)31-15-27-23(30-31)32(3,4)5;;;;;/h4-13,16-21H,1-2H3;4*6-12,14H,1-5H3;;;;;/q5*-2;5*+2.

What are the key properties of CID 158016046?

CID 158016046 has a molecular weight of 3389.41 g/mol, XLogP of 31.73, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158016046 is sourced from PubChem (CID 158016046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).