CID 162201130

C111H83BCl7F17N17O14S5 — CID 162201130

About CID 162201130

CID 162201130 (PubChem CID 162201130) has the molecular formula C111H83BCl7F17N17O14S5 and a molecular weight of 2621.27 g/mol.

Molecular Properties

• Compound Name: CID 162201130
• PubChem CID: 162201130
• Molecular Formula: C111H83BCl7F17N17O14S5
• Molecular Weight: 2621.27 g/mol
• Exact Mass: 2616.26
• IUPAC Name: —
• SMILES: CC1(C)C(=O)N(Cl)C(=O)N1Cl.CC1(C)C(=O)N(Cl)C(=O)N1Cl.Cc1cc(C(F)(F)F)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ccon3)ccc12.Cc1cc(C(F)(F)F)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)F)ccc12.Cc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)F)ccc12.Cc1cc(C(F)(F)F)ccc1-c1ncnc2cc(SCc3ccccc3)ccc12.Cc1cc(C(F)(F)F)ccc1O[B]O.Clc1ncnc2cc(SCc3ccccc3)ccc12.Nc1ccon1
• InChI: InChI=1S/C23H17F3N2S.C20H13ClF3N3O3S.C16H9ClF4N2O2S.C16H10F4N2O2S.C15H11ClN2S.C8H7BF3O2.2C5H6Cl2N2O2.C3H4N2O/c1-15-11-17(23(24,25)26)7-9-19(15)22-20-10-8-18(12-21(20)27-14-28-22)29-13-16-5-3-2-4-6-16;1-11-6-16(20(22,23)24)17(21)8-15(11)19-14-3-2-13(7-18(14)25-10-26-19)31(28,29)9-12-4-5-30-27-12;1-8-4-12(16(18,19)20)13(17)6-11(8)15-10-3-2-9(26(21,24)25)5-14(10)22-7-23-15;1-9-6-10(16(17,18)19)2-4-12(9)15-13-5-3-11(25(20,23)24)7-14(13)21-8-22-15;16-15-13-7-6-12(8-14(13)17-10-18-15)19-9-11-4-2-1-3-5-11;1-5-4-6(8(10,11)12)2-3-7(5)14-9-13;2*1-5(2)3(10)8(6)4(11)9(5)7;4-3-1-2-6-5-3/h2-12,14H,13H2,1H3;2-8,10H,9H2,1H3;2-7H,1H3;2-8H,1H3;1-8,10H,9H2;2-4,13H,1H3;2*1-2H3;1-2H,(H2,4,5)
• InChIKey: KMCZOLTYZUSMAM-UHFFFAOYSA-N
• XLogP: 30.80
• TPSA: 420.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 17
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.27
LogP ≤ 5	30.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162201130?

The IUPAC name of CID 162201130 (CID 162201130) is not available.

What is the SMILES notation for CID 162201130?

The canonical SMILES for CID 162201130 is CC1(C)C(=O)N(Cl)C(=O)N1Cl.CC1(C)C(=O)N(Cl)C(=O)N1Cl.Cc1cc(C(F)(F)F)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)Cc3ccon3)ccc12.Cc1cc(C(F)(F)F)c(Cl)cc1-c1ncnc2cc(S(=O)(=O)F)ccc12.Cc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)F)ccc12.Cc1cc(C(F)(F)F)ccc1-c1ncnc2cc(SCc3ccccc3)ccc12.Cc1cc(C(F)(F)F)ccc1O[B]O.Clc1ncnc2cc(SCc3ccccc3)ccc12.Nc1ccon1.

What is the InChIKey of CID 162201130?

The InChIKey is KMCZOLTYZUSMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2S.C20H13ClF3N3O3S.C16H9ClF4N2O2S.C16H10F4N2O2S.C15H11ClN2S.C8H7BF3O2.2C5H6Cl2N2O2.C3H4N2O/c1-15-11-17(23(24,25)26)7-9-19(15)22-20-10-8-18(12-21(20)27-14-28-22)29-13-16-5-3-2-4-6-16;1-11-6-16(20(22,23)24)17(21)8-15(11)19-14-3-2-13(7-18(14)25-10-26-19)31(28,29)9-12-4-5-30-27-12;1-8-4-12(16(18,19)20)13(17)6-11(8)15-10-3-2-9(26(21,24)25)5-14(10)22-7-23-15;1-9-6-10(16(17,18)19)2-4-12(9)15-13-5-3-11(25(20,23)24)7-14(13)21-8-22-15;16-15-13-7-6-12(8-14(13)17-10-18-15)19-9-11-4-2-1-3-5-11;1-5-4-6(8(10,11)12)2-3-7(5)14-9-13;2*1-5(2)3(10)8(6)4(11)9(5)7;4-3-1-2-6-5-3/h2-12,14H,13H2,1H3;2-8,10H,9H2,1H3;2-7H,1H3;2-8H,1H3;1-8,10H,9H2;2-4,13H,1H3;2*1-2H3;1-2H,(H2,4,5).

What are the key properties of CID 162201130?

CID 162201130 has a molecular weight of 2621.27 g/mol, XLogP of 30.80, 17 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162201130 is sourced from PubChem (CID 162201130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).