CID 161365857

C42H42N4O12P2S2Tl2-2 — CID 161365857

About CID 161365857

CID 161365857 (PubChem CID 161365857) has the molecular formula C42H42N4O12P2S2Tl2-2 and a molecular weight of 1329.66 g/mol.

Molecular Properties

• Compound Name: CID 161365857
• PubChem CID: 161365857
• Molecular Formula: C42H42N4O12P2S2Tl2-2
• Molecular Weight: 1329.66 g/mol
• Exact Mass: 1330.12
• IUPAC Name: —
• SMILES: C=CCOC(=O)N1c2cc(O[SH-]#P)c(OC)cc2C(=O)N2c3ccccc3C[C@H]2C1O.C=CCOC(=O)Nc1cc(O[SH-]#P)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1CO.[Tl].[Tl]
• InChI: InChI=1S/C21H20N2O6PS.C21H22N2O6PS.2Tl/c1-3-8-28-21(26)23-15-11-18(29-31-30)17(27-2)10-13(15)19(24)22-14-7-5-4-6-12(14)9-16(22)20(23)25;1-3-8-28-21(26)22-16-11-19(29-31-30)18(27-2)10-15(16)20(25)23-14(12-24)9-13-6-4-5-7-17(13)23;;/h3-7,10-11,16,20,25,31H,1,8-9H2,2H3;3-7,10-11,14,24,31H,1,8-9,12H2,2H3,(H,22,26);;/q2*-1;;/t16-,20?;14-;;/m00../s1
• InChIKey: OTZNACYHHYIEJV-LFIVKDMESA-N
• XLogP: 5.83
• TPSA: 185.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.66
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161365857?

The IUPAC name of CID 161365857 (CID 161365857) is not available.

What is the SMILES notation for CID 161365857?

The canonical SMILES for CID 161365857 is C=CCOC(=O)N1c2cc(O[SH-]#P)c(OC)cc2C(=O)N2c3ccccc3C[C@H]2C1O.C=CCOC(=O)Nc1cc(O[SH-]#P)c(OC)cc1C(=O)N1c2ccccc2C[C@H]1CO.[Tl].[Tl].

What is the InChIKey of CID 161365857?

The InChIKey is OTZNACYHHYIEJV-LFIVKDMESA-N. The full InChI is InChI=1S/C21H20N2O6PS.C21H22N2O6PS.2Tl/c1-3-8-28-21(26)23-15-11-18(29-31-30)17(27-2)10-13(15)19(24)22-14-7-5-4-6-12(14)9-16(22)20(23)25;1-3-8-28-21(26)22-16-11-19(29-31-30)18(27-2)10-15(16)20(25)23-14(12-24)9-13-6-4-5-7-17(13)23;;/h3-7,10-11,16,20,25,31H,1,8-9H2,2H3;3-7,10-11,14,24,31H,1,8-9,12H2,2H3,(H,22,26);;/q2*-1;;/t16-,20?;14-;;/m00../s1.

What are the key properties of CID 161365857?

CID 161365857 has a molecular weight of 1329.66 g/mol, XLogP of 5.83, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161365857 is sourced from PubChem (CID 161365857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).