CID 164952843

C159H214B2Cl2F3N25NaO14S8 — CID 164952843

About CID 164952843

CID 164952843 (PubChem CID 164952843) has the molecular formula C159H214B2Cl2F3N25NaO14S8 and a molecular weight of 3128.67 g/mol.

Molecular Properties

• Compound Name: CID 164952843
• PubChem CID: 164952843
• Molecular Formula: C159H214B2Cl2F3N25NaO14S8
• Molecular Weight: 3128.67 g/mol
• Exact Mass: 3125.40
• IUPAC Name: —
• SMILES: CCN1CCC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CCN1CCC(c2nc3cc(C4=CC[C@H](C)CN4C(=O)OC(C)(C)C)ccc3s2)CC1.CCN1CCC(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CC1.CCN1CCC(c2nc3cc(Cl)ccc3s2)CC1.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4)ccc3s2)CC1.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cnc(N)c(C)c4)ccc3s2)CC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1cc(NC(=O)C(=O)O)cnc1N.Clc1ccc2sc(C3CCNCC3)nc2c1.[B].[H-].[Na+]
• InChI: InChI=1S/C28H36N6O2S.C25H35N3O2S.C20H29BN2O2S.C20H29N3S.C20H27N3S.C14H17ClN2S.C12H13ClN2S.C12H18F3NO5S.C8H9N3O3.B.Na.H/c1-4-33-11-9-19(10-12-33)27-32-22-14-20(6-8-24(22)37-27)23-7-5-17(2)16-34(23)28(36)26(35)31-21-13-18(3)25(29)30-15-21;1-6-27-13-11-18(12-14-27)23-26-20-15-19(8-10-22(20)31-23)21-9-7-17(2)16-28(21)24(29)30-25(3,4)5;1-6-23-11-9-14(10-12-23)18-22-16-13-15(7-8-17(16)26-18)21-24-19(2,3)20(4,5)25-21;2*1-3-23-10-8-15(9-11-23)20-22-18-12-16(5-7-19(18)24-20)17-6-4-14(2)13-21-17;1-2-17-7-5-10(6-8-17)14-16-12-9-11(15)3-4-13(12)18-14;13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;;;/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35);8-10,15,17-18H,6-7,11-14,16H2,1-5H3;7-8,13-14H,6,9-12H2,1-5H3;5,7,12,14-15,17,21H,3-4,6,8-11,13H2,1-2H3;5,7,12,14-15H,3-4,6,8-11,13H2,1-2H3;3-4,9-10H,2,5-8H2,1H3;1-2,7-8,14H,3-6H2;6,8H,5,7H2,1-4H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);;;/q;;;;;;;;;;+1;-1/t17-,23+;17-;;14-,17+;14-;;;8-;;;;/m00.00..0..../s1
• InChIKey: GAJCFMJRZWNVFG-YERYGGPMSA-N
• XLogP: 31.17
• TPSA: 460.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 214
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3128.67
LogP ≤ 5	31.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 164952843?

The IUPAC name of CID 164952843 (CID 164952843) is not available.

What is the SMILES notation for CID 164952843?

The canonical SMILES for CID 164952843 is CCN1CCC(c2nc3cc(B4OC(C)(C)C(C)(C)O4)ccc3s2)CC1.CCN1CCC(c2nc3cc(C4=CC[C@H](C)CN4C(=O)OC(C)(C)C)ccc3s2)CC1.CCN1CCC(c2nc3cc(C4=NC[C@@H](C)CC4)ccc3s2)CC1.CCN1CCC(c2nc3cc(Cl)ccc3s2)CC1.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4)ccc3s2)CC1.CCN1CCC(c2nc3cc([C@H]4CC[C@H](C)CN4C(=O)C(=O)Nc4cnc(N)c(C)c4)ccc3s2)CC1.C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)N(C(=O)OC(C)(C)C)C1.Cc1cc(NC(=O)C(=O)O)cnc1N.Clc1ccc2sc(C3CCNCC3)nc2c1.[B].[H-].[Na+].

What is the InChIKey of CID 164952843?

The InChIKey is GAJCFMJRZWNVFG-YERYGGPMSA-N. The full InChI is InChI=1S/C28H36N6O2S.C25H35N3O2S.C20H29BN2O2S.C20H29N3S.C20H27N3S.C14H17ClN2S.C12H13ClN2S.C12H18F3NO5S.C8H9N3O3.B.Na.H/c1-4-33-11-9-19(10-12-33)27-32-22-14-20(6-8-24(22)37-27)23-7-5-17(2)16-34(23)28(36)26(35)31-21-13-18(3)25(29)30-15-21;1-6-27-13-11-18(12-14-27)23-26-20-15-19(8-10-22(20)31-23)21-9-7-17(2)16-28(21)24(29)30-25(3,4)5;1-6-23-11-9-14(10-12-23)18-22-16-13-15(7-8-17(16)26-18)21-24-19(2,3)20(4,5)25-21;2*1-3-23-10-8-15(9-11-23)20-22-18-12-16(5-7-19(18)24-20)17-6-4-14(2)13-21-17;1-2-17-7-5-10(6-8-17)14-16-12-9-11(15)3-4-13(12)18-14;13-9-1-2-11-10(7-9)15-12(16-11)8-3-5-14-6-4-8;1-8-5-6-9(21-22(18,19)12(13,14)15)16(7-8)10(17)20-11(2,3)4;1-4-2-5(3-10-6(4)9)11-7(12)8(13)14;;;/h6,8,13-15,17,19,23H,4-5,7,9-12,16H2,1-3H3,(H2,29,30)(H,31,35);8-10,15,17-18H,6-7,11-14,16H2,1-5H3;7-8,13-14H,6,9-12H2,1-5H3;5,7,12,14-15,17,21H,3-4,6,8-11,13H2,1-2H3;5,7,12,14-15H,3-4,6,8-11,13H2,1-2H3;3-4,9-10H,2,5-8H2,1H3;1-2,7-8,14H,3-6H2;6,8H,5,7H2,1-4H3;2-3H,1H3,(H2,9,10)(H,11,12)(H,13,14);;;/q;;;;;;;;;;+1;-1/t17-,23+;17-;;14-,17+;14-;;;8-;;;;/m00.00..0..../s1.

What are the key properties of CID 164952843?

CID 164952843 has a molecular weight of 3128.67 g/mol, XLogP of 31.17, 22 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 164952843 is sourced from PubChem (CID 164952843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).