CID 165101630

C91H133B2Br2F3N10NaO16S5 — CID 165101630

About CID 165101630

CID 165101630 (PubChem CID 165101630) has the molecular formula C91H133B2Br2F3N10NaO16S5 and a molecular weight of 2044.87 g/mol.

Molecular Properties

• Compound Name: CID 165101630
• PubChem CID: 165101630
• Molecular Formula: C91H133B2Br2F3N10NaO16S5
• Molecular Weight: 2044.87 g/mol
• Exact Mass: 2041.69
• IUPAC Name: —
• SMILES: CC(=O)OOC(C)=O.CC(=O)[O-].CC(C)N(Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1)C(C)C.CC(C)N(Cc1nc2cc(Br)ccc2s1)C(C)C.CC(C)N(Cc1nc2cc(C3=CC[C@H](C)CN3C(=O)OC(C)(C)C)ccc2s1)C(C)C.CC(C)NC(C)C.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.O=Cc1nc2cc(Br)ccc2s1.[B].[Na+]
• InChI: InChI=1S/C25H37N3O2S.C20H31BN2O2S.C14H19BrN2S.C12H18F3NO5S.C8H4BrNOS.C6H15N.C4H6O4.C2H4O2.B.Na/c1-16(2)27(17(3)4)15-23-26-20-13-19(10-12-22(20)31-23)21-11-9-18(5)14-28(21)24(29)30-25(6,7)8;1-13(2)23(14(3)4)12-18-22-16-11-15(9-10-17(16)26-18)21-24-19(5,6)20(7,8)25-21;1-9(2)17(10(3)4)8-14-16-12-7-11(15)5-6-13(12)18-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;9-5-1-2-7-6(3-5)10-8(4-11)12-7;1-5(2)7-6(3)4;1-3(5)7-8-4(2)6;1-2(3)4;;/h10-13,16-18H,9,14-15H2,1-8H3;9-11,13-14H,12H2,1-8H3;5-7,9-10H,8H2,1-4H3;6,8H,5,7H2,1-4H3;1-4H;5-7H,1-4H3;1-2H3;1H3,(H,3,4);;/q;;;;;;;;;+1/p-1/t18-;;;8-;;;;;;/m0..0....../s1
• InChIKey: PZBPVGCXMRBCRW-BVDINZHISA-M
• XLogP: 18.07
• TPSA: 304.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.87
LogP ≤ 5	18.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165101630?

The IUPAC name of CID 165101630 (CID 165101630) is not available.

What is the SMILES notation for CID 165101630?

The canonical SMILES for CID 165101630 is CC(=O)OOC(C)=O.CC(=O)[O-].CC(C)N(Cc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2s1)C(C)C.CC(C)N(Cc1nc2cc(Br)ccc2s1)C(C)C.CC(C)N(Cc1nc2cc(C3=CC[C@H](C)CN3C(=O)OC(C)(C)C)ccc2s1)C(C)C.CC(C)NC(C)C.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.O=Cc1nc2cc(Br)ccc2s1.[B].[Na+].

What is the InChIKey of CID 165101630?

The InChIKey is PZBPVGCXMRBCRW-BVDINZHISA-M. The full InChI is InChI=1S/C25H37N3O2S.C20H31BN2O2S.C14H19BrN2S.C12H18F3NO5S.C8H4BrNOS.C6H15N.C4H6O4.C2H4O2.B.Na/c1-16(2)27(17(3)4)15-23-26-20-13-19(10-12-22(20)31-23)21-11-9-18(5)14-28(21)24(29)30-25(6,7)8;1-13(2)23(14(3)4)12-18-22-16-11-15(9-10-17(16)26-18)21-24-19(5,6)20(7,8)25-21;1-9(2)17(10(3)4)8-14-16-12-7-11(15)5-6-13(12)18-14;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;9-5-1-2-7-6(3-5)10-8(4-11)12-7;1-5(2)7-6(3)4;1-3(5)7-8-4(2)6;1-2(3)4;;/h10-13,16-18H,9,14-15H2,1-8H3;9-11,13-14H,12H2,1-8H3;5-7,9-10H,8H2,1-4H3;6,8H,5,7H2,1-4H3;1-4H;5-7H,1-4H3;1-2H3;1H3,(H,3,4);;/q;;;;;;;;;+1/p-1/t18-;;;8-;;;;;;/m0..0....../s1.

What are the key properties of CID 165101630?

CID 165101630 has a molecular weight of 2044.87 g/mol, XLogP of 18.07, 19 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165101630 is sourced from PubChem (CID 165101630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).