CID 161442091

C118H134BCuN14O16S6 — CID 161442091

IUPAC—
SMILESC.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(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
InChIInChI=1S/C32H16N8.C23H25N3O3S.2C16H25NO3S.C15H23NO3S.C8H8O2S.C7H6O2S.CH4.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;2*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;2*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;;;1H/q-2;;;;;;;;;+2;/i;;;;;;;;;;1+1
InChIKeySQTKEZTTZXJSPJ-PSZXADNCSA-N
MW2272.22 g/mol
LogP22.84
Rot. Bonds43

About CID 161442091

CID 161442091 (PubChem CID 161442091) has the molecular formula C118H134BCuN14O16S6 and a molecular weight of 2272.22 g/mol.

Molecular Properties

Compound NameCID 161442091
PubChem CID161442091
Molecular FormulaC118H134BCuN14O16S6
Molecular Weight2272.22 g/mol
Exact Mass2269.79
IUPAC Name—
SMILESC.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(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
InChIInChI=1S/C32H16N8.C23H25N3O3S.2C16H25NO3S.C15H23NO3S.C8H8O2S.C7H6O2S.CH4.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;2*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;2*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;;;1H/q-2;;;;;;;;;+2;/i;;;;;;;;;;1+1
InChIKeySQTKEZTTZXJSPJ-PSZXADNCSA-N
XLogP22.84
TPSA382.80 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds43
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002272.22
LogP ≤ 522.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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'}

Analyze CID 161442091 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161442091?
The IUPAC name of CID 161442091 (CID 161442091) is not available.
What is the SMILES notation for CID 161442091?
The canonical SMILES for CID 161442091 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(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 161442091?
The InChIKey is SQTKEZTTZXJSPJ-PSZXADNCSA-N. The full InChI is InChI=1S/C32H16N8.C23H25N3O3S.2C16H25NO3S.C15H23NO3S.C8H8O2S.C7H6O2S.CH4.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;2*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;2*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;;;1H/q-2;;;;;;;;;+2;/i;;;;;;;;;;1+1.
What are the key properties of CID 161442091?
CID 161442091 has a molecular weight of 2272.22 g/mol, XLogP of 22.84, 43 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161442091 is sourced from PubChem (CID 161442091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).