CID 158418317

C106H66F18N40O2Pt6 — CID 158418317

About CID 158418317

CID 158418317 (PubChem CID 158418317) has the molecular formula C106H66F18N40O2Pt6 and a molecular weight of 3444.40 g/mol.

Molecular Properties

• Compound Name: CID 158418317
• PubChem CID: 158418317
• Molecular Formula: C106H66F18N40O2Pt6
• Molecular Weight: 3444.40 g/mol
• Exact Mass: 3442.39
• IUPAC Name: —
• SMILES: CC(C)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc(Cc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1.c1cc(Oc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1
• InChI: InChI=1S/C21H14F6N6.C19H10F6N6.C18H8F6N6O.C17H12N6.C16H10N6O.C15H12N10.6Pt/c1-19(2,15-7-3-5-11(28-15)13-9-17(32-30-13)20(22,23)24)16-8-4-6-12(29-16)14-10-18(33-31-14)21(25,26)27;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-3-12(20-14(5-1)16-7-9-18-22-16)11-13-4-2-6-15(21-13)17-8-10-19-23-17;1-3-11(13-7-9-17-21-13)19-15(5-1)23-16-6-2-4-12(20-16)14-8-10-18-22-14;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;;;;;;/h3-10H,1-2H3;1-6,8-9H,7H2;1-8H;1-10H,11H2;1-10H;3-8H,1-2H3;;;;;;/q6*-2;6*+2
• InChIKey: DCSNDPNKQYGADG-UHFFFAOYSA-N
• XLogP: 18.12
• TPSA: 530.24 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3444.40
LogP ≤ 5	18.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158418317?

The IUPAC name of CID 158418317 (CID 158418317) is not available.

What is the SMILES notation for CID 158418317?

The canonical SMILES for CID 158418317 is CC(C)(c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1)c1cccc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(c1ccnc(-n2[c-]ncn2)n1)c1ccnc(-n2[c-]ncn2)n1.FC(F)(F)c1cc(-c2cccc(Cc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.FC(F)(F)c1cc(-c2cccc(Oc3cccc(-c4cc(C(F)(F)F)n[n-]4)n3)n2)[n-]n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].c1cc(Cc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1.c1cc(Oc2cccc(-c3ccn[n-]3)n2)nc(-c2ccn[n-]2)c1.

What is the InChIKey of CID 158418317?

The InChIKey is DCSNDPNKQYGADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F6N6.C19H10F6N6.C18H8F6N6O.C17H12N6.C16H10N6O.C15H12N10.6Pt/c1-19(2,15-7-3-5-11(28-15)13-9-17(32-30-13)20(22,23)24)16-8-4-6-12(29-16)14-10-18(33-31-14)21(25,26)27;20-18(21,22)16-8-14(28-30-16)12-5-1-3-10(26-12)7-11-4-2-6-13(27-11)15-9-17(31-29-15)19(23,24)25;19-17(20,21)13-7-11(27-29-13)9-3-1-5-15(25-9)31-16-6-2-4-10(26-16)12-8-14(30-28-12)18(22,23)24;1-3-12(20-14(5-1)16-7-9-18-22-16)11-13-4-2-6-15(21-13)17-8-10-19-23-17;1-3-11(13-7-9-17-21-13)19-15(5-1)23-16-6-2-4-12(20-16)14-8-10-18-22-14;1-15(2,11-3-5-18-13(22-11)24-9-16-7-20-24)12-4-6-19-14(23-12)25-10-17-8-21-25;;;;;;/h3-10H,1-2H3;1-6,8-9H,7H2;1-8H;1-10H,11H2;1-10H;3-8H,1-2H3;;;;;;/q6*-2;6*+2.

What are the key properties of CID 158418317?

CID 158418317 has a molecular weight of 3444.40 g/mol, XLogP of 18.12, 24 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158418317 is sourced from PubChem (CID 158418317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).