CID 161304596

C128H139BCl4N22NaNiO8S — CID 161304596

About CID 161304596

CID 161304596 (PubChem CID 161304596) has the molecular formula C128H139BCl4N22NaNiO8S and a molecular weight of 2380.04 g/mol.

Molecular Properties

• Compound Name: CID 161304596
• PubChem CID: 161304596
• Molecular Formula: C128H139BCl4N22NaNiO8S
• Molecular Weight: 2380.04 g/mol
• Exact Mass: 2375.90
• IUPAC Name: —
• SMILES: Cc1cc(C(=O)Nc2cc(C3CC3)cc(C(NCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.NCC1CC1.NCCNCCN.Nc1cc(C2CC2)cc(C(O)c2ccccc2)c1.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C3CC3)cc(C(NCC3CC3)c3ccccc3)c2)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C3CC3)cc(C(O)c3ccccc3)c2)c1.[H-].[Na+]
• InChI: InChI=1S/C32H31N5O.C32H35N5O.C28H24N4O2.C16H17NO.C12H9N3O2.C4H13N3.C4H9N.B.Cl2OS.2ClH.Na.Ni.H/c1-21-15-30(37(36-21)29-10-6-9-27(19-29)33-2)32(38)35-28-17-25(23-13-14-23)16-26(18-28)31(34-20-22-11-12-22)24-7-4-3-5-8-24;1-21-14-30(37(36-21)29-9-5-6-23(15-29)19-33)32(38)35-28-17-26(24-12-13-24)16-27(18-28)31(34-20-22-10-11-22)25-7-3-2-4-8-25;1-18-13-26(32(31-18)25-10-6-9-23(17-25)29-2)28(34)30-24-15-21(19-11-12-19)14-22(16-24)27(33)20-7-4-3-5-8-20;17-15-9-13(11-6-7-11)8-14(10-15)16(18)12-4-2-1-3-5-12;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;5-1-3-7-4-2-6;5-3-4-1-2-4;;1-4(2)3;;;;;/h3-10,15-19,22-23,31,34H,11-14,20H2,1H3,(H,35,38);2-9,14-18,22,24,31,34H,10-13,19-20,33H2,1H3,(H,35,38);3-10,13-17,19,27,33H,11-12H2,1H3,(H,30,34);1-5,8-11,16,18H,6-7,17H2;2-6H,1H3,(H,16,17);7H,1-6H2;4H,1-3,5H2;;;2*1H;;;/q;;;;;;;;;;;+1;+2;-1/p-2
• InChIKey: YSEMAKKRWRFROL-UHFFFAOYSA-L
• XLogP: 21.73
• TPSA: 452.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 35
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2380.04
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 161304596?

The IUPAC name of CID 161304596 (CID 161304596) is not available.

What is the SMILES notation for CID 161304596?

The canonical SMILES for CID 161304596 is Cc1cc(C(=O)Nc2cc(C3CC3)cc(C(NCC3CC3)c3ccccc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl[Ni]Cl.NCC1CC1.NCCNCCN.Nc1cc(C2CC2)cc(C(O)c2ccccc2)c1.O=S(Cl)Cl.[B].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C3CC3)cc(C(NCC3CC3)c3ccccc3)c2)c1.[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Nc2cc(C3CC3)cc(C(O)c3ccccc3)c2)c1.[H-].[Na+].

What is the InChIKey of CID 161304596?

The InChIKey is YSEMAKKRWRFROL-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H31N5O.C32H35N5O.C28H24N4O2.C16H17NO.C12H9N3O2.C4H13N3.C4H9N.B.Cl2OS.2ClH.Na.Ni.H/c1-21-15-30(37(36-21)29-10-6-9-27(19-29)33-2)32(38)35-28-17-25(23-13-14-23)16-26(18-28)31(34-20-22-11-12-22)24-7-4-3-5-8-24;1-21-14-30(37(36-21)29-9-5-6-23(15-29)19-33)32(38)35-28-17-26(24-12-13-24)16-27(18-28)31(34-20-22-10-11-22)25-7-3-2-4-8-25;1-18-13-26(32(31-18)25-10-6-9-23(17-25)29-2)28(34)30-24-15-21(19-11-12-19)14-22(16-24)27(33)20-7-4-3-5-8-20;17-15-9-13(11-6-7-11)8-14(10-15)16(18)12-4-2-1-3-5-12;1-8-5-11(12(16)17)15(14-8)10-4-2-3-9(6-10)7-13;5-1-3-7-4-2-6;5-3-4-1-2-4;;1-4(2)3;;;;;/h3-10,15-19,22-23,31,34H,11-14,20H2,1H3,(H,35,38);2-9,14-18,22,24,31,34H,10-13,19-20,33H2,1H3,(H,35,38);3-10,13-17,19,27,33H,11-12H2,1H3,(H,30,34);1-5,8-11,16,18H,6-7,17H2;2-6H,1H3,(H,16,17);7H,1-6H2;4H,1-3,5H2;;;2*1H;;;/q;;;;;;;;;;;+1;+2;-1/p-2.

What are the key properties of CID 161304596?

CID 161304596 has a molecular weight of 2380.04 g/mol, XLogP of 21.73, 35 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161304596 is sourced from PubChem (CID 161304596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).