CID 159253040

C92H120B4F17N10O15S2- — CID 159253040

About CID 159253040

CID 159253040 (PubChem CID 159253040) has the molecular formula C92H120B4F17N10O15S2- and a molecular weight of 2036.37 g/mol.

Molecular Properties

• Compound Name: CID 159253040
• PubChem CID: 159253040
• Molecular Formula: C92H120B4F17N10O15S2-
• Molecular Weight: 2036.37 g/mol
• Exact Mass: 2035.85
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)NC1CCN(C(=O)C(N)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.Cc1ccc(C(F)(F)C(N)C(=O)O)cc1.NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.[B]B([B])[BH3-]
• InChI: InChI=1S/C33H42F5N3O6S.C28H34F5N3O4S.C20H26F5N3O3.C10H11F2NO2.CH4.B4H3/c1-31(2,3)47-30(43)39-25-17-19-41(20-18-25)29(42)28(32(34,35)23-9-11-24(12-10-23)33(36,37)38)40-48(44,45)27-15-13-26(14-16-27)46-21-22-7-5-4-6-8-22;29-27(30,20-6-8-21(9-7-20)28(31,32)33)25(26(37)36-16-14-22(34)15-17-36)35-41(38,39)24-12-10-23(11-13-24)40-18-19-4-2-1-3-5-19;1-18(2,3)31-17(30)27-14-8-10-28(11-9-14)16(29)15(26)19(21,22)12-4-6-13(7-5-12)20(23,24)25;1-6-2-4-7(5-3-6)10(11,12)8(13)9(14)15;;1-4(2)3/h9-16,22,25,28,40H,4-8,17-21H2,1-3H3,(H,39,43);6-13,19,22,25,35H,1-5,14-18,34H2;4-7,14-15H,8-11,26H2,1-3H3,(H,27,30);2-5,8H,13H2,1H3,(H,14,15);1H4;1H3/q;;;;;-1
• InChIKey: VLQSKCTYJOETGY-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 363.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2036.37
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159253040?

The IUPAC name of CID 159253040 (CID 159253040) is not available.

What is the SMILES notation for CID 159253040?

The canonical SMILES for CID 159253040 is C.CC(C)(C)OC(=O)NC1CCN(C(=O)C(N)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.CC(C)(C)OC(=O)NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.Cc1ccc(C(F)(F)C(N)C(=O)O)cc1.NC1CCN(C(=O)C(NS(=O)(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(C(F)(F)F)cc2)CC1.[B]B([B])[BH3-].

What is the InChIKey of CID 159253040?

The InChIKey is VLQSKCTYJOETGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F5N3O6S.C28H34F5N3O4S.C20H26F5N3O3.C10H11F2NO2.CH4.B4H3/c1-31(2,3)47-30(43)39-25-17-19-41(20-18-25)29(42)28(32(34,35)23-9-11-24(12-10-23)33(36,37)38)40-48(44,45)27-15-13-26(14-16-27)46-21-22-7-5-4-6-8-22;29-27(30,20-6-8-21(9-7-20)28(31,32)33)25(26(37)36-16-14-22(34)15-17-36)35-41(38,39)24-12-10-23(11-13-24)40-18-19-4-2-1-3-5-19;1-18(2,3)31-17(30)27-14-8-10-28(11-9-14)16(29)15(26)19(21,22)12-4-6-13(7-5-12)20(23,24)25;1-6-2-4-7(5-3-6)10(11,12)8(13)9(14)15;;1-4(2)3/h9-16,22,25,28,40H,4-8,17-21H2,1-3H3,(H,39,43);6-13,19,22,25,35H,1-5,14-18,34H2;4-7,14-15H,8-11,26H2,1-3H3,(H,27,30);2-5,8H,13H2,1H3,(H,14,15);1H4;1H3/q;;;;;-1.

What are the key properties of CID 159253040?

CID 159253040 has a molecular weight of 2036.37 g/mol, XLogP of 15.12, 26 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159253040 is sourced from PubChem (CID 159253040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).