CID 161357084

C138H97N26O4OsPt5S2-3 — CID 161357084

About CID 161357084

CID 161357084 (PubChem CID 161357084) has the molecular formula C138H97N26O4OsPt5S2-3 and a molecular weight of 3413.23 g/mol.

Molecular Properties

• Compound Name: CID 161357084
• PubChem CID: 161357084
• Molecular Formula: C138H97N26O4OsPt5S2-3
• Molecular Weight: 3413.23 g/mol
• Exact Mass: 3412.55
• IUPAC Name: —
• SMILES: C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1n[n-]c(-c2ccccn2)n1.[CH-]=O.[CH-]=O.[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1ccc(N(c2cccc(-c3nccs3)n2)c2cccc(-c3nccs3)n2)cc1
• InChI: InChI=1S/C38H26N6.C28H19N3.C22H15N5S2.C22H12N2O2.2C9H8N3.C8H7N4.2CHO.Os.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-6-16(7-3-1)27(19-10-4-8-17(25-19)21-23-12-14-28-21)20-11-5-9-18(26-20)22-24-13-15-29-22;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-6-10-8(12-11-6)7-4-2-3-5-9-7;2*1-2;;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;2-5H,1H3;2*1H;;;;;;/q2*-2;;-2;5*-1;;;4*+2
• InChIKey: DIDXHUOWAHPXJZ-UHFFFAOYSA-N
• XLogP: 31.90
• TPSA: 355.19 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3413.23
LogP ≤ 5	31.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 161357084?

The IUPAC name of CID 161357084 (CID 161357084) is not available.

What is the SMILES notation for CID 161357084?

The canonical SMILES for CID 161357084 is C(=C1[N-]c2ccccc2N1c1ccccc1)c1cccc(-c2cccc(C=C3[N-]c4ccccc4N3c3ccccc3)n2)n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1cc(-c2ccccn2)[n-]n1.Cc1n[n-]c(-c2ccccn2)n1.[CH-]=O.[CH-]=O.[Os].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1c2cccc1-c1cccc(n1)Oc1cccc(n1)-c1[c-]c(ccc1)O2.[c-]1ccccc1-c1cccc(N(c2ccccc2)c2cccc(-c3[c-]cccc3)n2)n1.c1ccc(N(c2cccc(-c3nccs3)n2)c2cccc(-c3nccs3)n2)cc1.

What is the InChIKey of CID 161357084?

The InChIKey is DIDXHUOWAHPXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N6.C28H19N3.C22H15N5S2.C22H12N2O2.2C9H8N3.C8H7N4.2CHO.Os.5Pt/c1-3-15-29(16-4-1)43-35-23-9-7-19-33(35)41-37(43)25-27-13-11-21-31(39-27)32-22-12-14-28(40-32)26-38-42-34-20-8-10-24-36(34)44(38)30-17-5-2-6-18-30;1-4-12-22(13-5-1)25-18-10-20-27(29-25)31(24-16-8-3-9-17-24)28-21-11-19-26(30-28)23-14-6-2-7-15-23;1-2-6-16(7-3-1)27(19-10-4-8-17(25-19)21-23-12-14-28-21)20-11-5-9-18(26-20)22-24-13-15-29-22;1-5-15-13-17(7-1)25-18-8-2-6-16(14-18)20-10-4-12-22(24-20)26-21-11-3-9-19(15)23-21;2*1-7-6-9(12-11-7)8-4-2-3-5-10-8;1-6-10-8(12-11-6)7-4-2-3-5-9-7;2*1-2;;;;;;/h1-26H;1-12,14,16-21H;1-15H;1-12H;2*2-6H,1H3;2-5H,1H3;2*1H;;;;;;/q2*-2;;-2;5*-1;;;4*+2.

What are the key properties of CID 161357084?

CID 161357084 has a molecular weight of 3413.23 g/mol, XLogP of 31.90, 18 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161357084 is sourced from PubChem (CID 161357084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).