CID 162112704

C167H213BCuN17O25S9 — CID 162112704

About CID 162112704

CID 162112704 (PubChem CID 162112704) has the molecular formula C167H213BCuN17O25S9 and a molecular weight of 3222.60 g/mol.

Molecular Properties

• Compound Name: CID 162112704
• PubChem CID: 162112704
• Molecular Formula: C167H213BCuN17O25S9
• Molecular Weight: 3222.60 g/mol
• Exact Mass: 3219.29
• IUPAC Name: —
• SMILES: C.C.CCOCCN(CCOCC)C(=O)c1ccc(S)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc(C#N)c2C#N)cc1.CSc1ccc(C(=O)O)cc1.O=C(O)c1ccc(S)cc1.[B].[Cu+2].[H][2H].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
• InChI: InChI=1S/C32H16N8.C23H25N3O3S.5C16H25NO3S.C15H23NO3S.C8H8O2S.C7H6O2S.2CH4.B.Cu.H2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-3-28-14-12-26(13-15-29-4-2)23(27)18-8-10-20(11-9-18)30-22-7-5-6-19(16-24)21(22)17-25;5*1-4-19-12-10-17(11-13-20-5-2)16(18)14-6-8-15(21-3)9-7-14;1-3-18-11-9-16(10-12-19-4-2)15(17)13-5-7-14(20)8-6-13;1-11-7-4-2-6(3-5-7)8(9)10;8-7(9)5-1-3-6(10)4-2-5;;;;;/h1-16H;5-11H,3-4,12-15H2,1-2H3;5*6-9H,4-5,10-13H2,1-3H3;5-8,20H,3-4,9-12H2,1-2H3;2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);2*1H4;;;1H/q-2;;;;;;;;;;;;;+2;/i;;;;;;;;;;;;;;1+1
• InChIKey: XRSBWLNUSSWONF-HXQWUSOTSA-N
• XLogP: 32.25
• TPSA: 499.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 73
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3222.60
LogP ≤ 5	32.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162112704?

The IUPAC name of CID 162112704 (CID 162112704) is not available.

What is the SMILES notation for CID 162112704?

The canonical SMILES for CID 162112704 is C.C.CCOCCN(CCOCC)C(=O)c1ccc(S)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(SC)cc1.CCOCCN(CCOCC)C(=O)c1ccc(Sc2cccc(C#N)c2C#N)cc1.CSc1ccc(C(=O)O)cc1.O=C(O)c1ccc(S)cc1.[B].[Cu+2].[H][2H].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21.

What is the InChIKey of CID 162112704?

The InChIKey is XRSBWLNUSSWONF-HXQWUSOTSA-N. The full InChI is InChI=1S/C32H16N8.C23H25N3O3S.5C16H25NO3S.C15H23NO3S.C8H8O2S.C7H6O2S.2CH4.B.Cu.H2/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;1-3-28-14-12-26(13-15-29-4-2)23(27)18-8-10-20(11-9-18)30-22-7-5-6-19(16-24)21(22)17-25;5*1-4-19-12-10-17(11-13-20-5-2)16(18)14-6-8-15(21-3)9-7-14;1-3-18-11-9-16(10-12-19-4-2)15(17)13-5-7-14(20)8-6-13;1-11-7-4-2-6(3-5-7)8(9)10;8-7(9)5-1-3-6(10)4-2-5;;;;;/h1-16H;5-11H,3-4,12-15H2,1-2H3;5*6-9H,4-5,10-13H2,1-3H3;5-8,20H,3-4,9-12H2,1-2H3;2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);2*1H4;;;1H/q-2;;;;;;;;;;;;;+2;/i;;;;;;;;;;;;;;1+1.

What are the key properties of CID 162112704?

CID 162112704 has a molecular weight of 3222.60 g/mol, XLogP of 32.25, 73 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162112704 is sourced from PubChem (CID 162112704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).