CID 165022855

C143H155BBrF18N24O20S — CID 165022855

About CID 165022855

CID 165022855 (PubChem CID 165022855) has the molecular formula C143H155BBrF18N24O20S and a molecular weight of 2994.71 g/mol.

Molecular Properties

• Compound Name: CID 165022855
• PubChem CID: 165022855
• Molecular Formula: C143H155BBrF18N24O20S
• Molecular Weight: 2994.71 g/mol
• Exact Mass: 2992.06
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.[B]=NS
• InChI: InChI=1S/2C34H34F3N5O3.C17H22F3N3O4.C17H24F3N3O2.C16H11N3O2.C9H18N2O2.C8H5BrF3NO2.C8H6F3NO2.BHNS/c2*1-23-7-9-26(20-25(23)11-12-28-21-38-31-6-5-13-39-42(28)31)30(43)19-24-8-10-27(29(18-24)34(35,36)37)22-40-14-16-41(17-15-40)32(44)45-33(2,3)4;1-16(2,3)27-15(24)22-8-6-21(7-9-22)11-12-4-5-13(23(25)26)10-14(12)17(18,19)20;1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-13(21)10-14(12)17(18,19)20;1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;1-2-3/h2*5-10,13,18,20-21H,14-17,19,22H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;4-5,10H,6-9,11,21H2,1-3H3;2-5,8-10H,1H3,(H,20,21);10H,4-7H2,1-3H3;1-3H,4H2;2-4H,1H3;3H
• InChIKey: DGYXEDBUCPSZCT-UHFFFAOYSA-N
• XLogP: 28.45
• TPSA: 502.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2994.71
LogP ≤ 5	28.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 165022855?

The IUPAC name of CID 165022855 (CID 165022855) is not available.

What is the SMILES notation for CID 165022855?

The canonical SMILES for CID 165022855 is CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCNCC1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cc1ccc(C(=O)O)cc1C#Cc1cnc2cccnn12.Cc1ccc([N+](=O)[O-])cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.[B]=NS.

What is the InChIKey of CID 165022855?

The InChIKey is DGYXEDBUCPSZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H34F3N5O3.C17H22F3N3O4.C17H24F3N3O2.C16H11N3O2.C9H18N2O2.C8H5BrF3NO2.C8H6F3NO2.BHNS/c2*1-23-7-9-26(20-25(23)11-12-28-21-38-31-6-5-13-39-42(28)31)30(43)19-24-8-10-27(29(18-24)34(35,36)37)22-40-14-16-41(17-15-40)32(44)45-33(2,3)4;1-16(2,3)27-15(24)22-8-6-21(7-9-22)11-12-4-5-13(23(25)26)10-14(12)17(18,19)20;1-16(2,3)25-15(24)23-8-6-22(7-9-23)11-12-4-5-13(21)10-14(12)17(18,19)20;1-11-4-5-13(16(20)21)9-12(11)6-7-14-10-17-15-3-2-8-18-19(14)15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12;1-5-2-3-6(12(13)14)4-7(5)8(9,10)11;1-2-3/h2*5-10,13,18,20-21H,14-17,19,22H2,1-4H3;4-5,10H,6-9,11H2,1-3H3;4-5,10H,6-9,11,21H2,1-3H3;2-5,8-10H,1H3,(H,20,21);10H,4-7H2,1-3H3;1-3H,4H2;2-4H,1H3;3H.

What are the key properties of CID 165022855?

CID 165022855 has a molecular weight of 2994.71 g/mol, XLogP of 28.45, 19 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 165022855 is sourced from PubChem (CID 165022855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).