CID 159795552

C95H118B2F4LiNO19S4 — CID 159795552

About CID 159795552

CID 159795552 (PubChem CID 159795552) has the molecular formula C95H118B2F4LiNO19S4 and a molecular weight of 1810.80 g/mol.

Molecular Properties

• Compound Name: CID 159795552
• PubChem CID: 159795552
• Molecular Formula: C95H118B2F4LiNO19S4
• Molecular Weight: 1810.80 g/mol
• Exact Mass: 1809.75
• IUPAC Name: —
• SMILES: CCC1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(F)(F)SOO[O-])(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(O)(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.COC(=O)C(F)(F)SOO[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[B][B].[Li+].[NH2-]
• InChI: InChI=1S/C26H36F2O9S.C24H36O5.2C21H21S.C3H4F2O5S.B2.Li.H2N/c1-2-25(18-4-15-3-16(6-18)7-19(25)5-15)34-20(29)11-33-23-9-17-8-22(31,12-23)13-24(10-17,14-23)35-21(30)26(27,28)38-37-36-32;1-2-24(18-4-15-3-16(6-18)7-19(24)5-15)29-20(25)11-28-23-10-17-8-21(26,13-23)12-22(27,9-17)14-23;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-8-2(6)3(4,5)11-10-9-7;1-2;;/h15-19,31-32H,2-14H2,1H3;15-19,26-27H,2-14H2,1H3;2*4-15H,1-3H3;7H,1H3;;;1H2/q;;2*+1;;;+1;-1/p-2
• InChIKey: AHUBYPWAGBOWBZ-UHFFFAOYSA-L
• XLogP: 14.71
• TPSA: 300.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1810.80
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159795552?

The IUPAC name of CID 159795552 (CID 159795552) is not available.

What is the SMILES notation for CID 159795552?

The canonical SMILES for CID 159795552 is CCC1(OC(=O)COC23CC4CC(O)(C2)CC(OC(=O)C(F)(F)SOO[O-])(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC23CC4CC(O)(CC(O)(C4)C2)C3)C2CC3CC(C2)CC1C3.COC(=O)C(F)(F)SOO[O-].Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[B][B].[Li+].[NH2-].

What is the InChIKey of CID 159795552?

The InChIKey is AHUBYPWAGBOWBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H36F2O9S.C24H36O5.2C21H21S.C3H4F2O5S.B2.Li.H2N/c1-2-25(18-4-15-3-16(6-18)7-19(25)5-15)34-20(29)11-33-23-9-17-8-22(31,12-23)13-24(10-17,14-23)35-21(30)26(27,28)38-37-36-32;1-2-24(18-4-15-3-16(6-18)7-19(24)5-15)29-20(25)11-28-23-10-17-8-21(26,13-23)12-22(27,9-17)14-23;2*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-8-2(6)3(4,5)11-10-9-7;1-2;;/h15-19,31-32H,2-14H2,1H3;15-19,26-27H,2-14H2,1H3;2*4-15H,1-3H3;7H,1H3;;;1H2/q;;2*+1;;;+1;-1/p-2.

What are the key properties of CID 159795552?

CID 159795552 has a molecular weight of 1810.80 g/mol, XLogP of 14.71, 25 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159795552 is sourced from PubChem (CID 159795552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).