CID 160626005

C167H212BCuN17O25S9- — CID 160626005

About CID 160626005

CID 160626005 (PubChem CID 160626005) has the molecular formula C167H212BCuN17O25S9- and a molecular weight of 3221.59 g/mol.

Molecular Properties

• Compound Name: CID 160626005
• PubChem CID: 160626005
• Molecular Formula: C167H212BCuN17O25S9-
• Molecular Weight: 3221.59 g/mol
• Exact Mass: 3218.28
• IUPAC Name: —
• SMILES: 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].[CH3-].[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.CH4.CH3.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);1H4;1H3;;;1H/q-2;;;;;;;;;;;-1;;+2;/i;;;;;;;;;;;;;;1+1
• InChIKey: NJOSXHBQJSVZSB-HXQWUSOTSA-N
• XLogP: 32.06
• 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	3221.59
LogP ≤ 5	32.06
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': 'Carbo_cation/anion', '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 160626005?

The IUPAC name of CID 160626005 (CID 160626005) is not available.

What is the SMILES notation for CID 160626005?

The canonical SMILES for CID 160626005 is 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].[CH3-].[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 160626005?

The InChIKey is NJOSXHBQJSVZSB-HXQWUSOTSA-N. The full InChI is InChI=1S/C32H16N8.C23H25N3O3S.5C16H25NO3S.C15H23NO3S.C8H8O2S.C7H6O2S.CH4.CH3.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);1H4;1H3;;;1H/q-2;;;;;;;;;;;-1;;+2;/i;;;;;;;;;;;;;;1+1.

What are the key properties of CID 160626005?

CID 160626005 has a molecular weight of 3221.59 g/mol, XLogP of 32.06, 73 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160626005 is sourced from PubChem (CID 160626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).