CID 158946677

C103H111ArBBr3Cl10N13NaO15S — CID 158946677

About CID 158946677

CID 158946677 (PubChem CID 158946677) has the molecular formula C103H111ArBBr3Cl10N13NaO15S and a molecular weight of 2474.17 g/mol.

Molecular Properties

• Compound Name: CID 158946677
• PubChem CID: 158946677
• Molecular Formula: C103H111ArBBr3Cl10N13NaO15S
• Molecular Weight: 2474.17 g/mol
• Exact Mass: 2465.22
• IUPAC Name: —
• SMILES: CCOC(=O)c1c[nH]c2c(Br)cccc2c1=O.CCOC(=O)c1cnc2c(-c3cc(Cl)cc(Cl)c3)cccc2c1N(C)C.CCOC(=O)c1cnc2c(Br)cccc2c1N(C)C.CN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3cc(Cl)cc(Cl)c3)cccc12.CN(C)c1c(C(=O)O)cnc2c(-c3cc(Cl)cc(Cl)c3)cccc12.CNC.CNC.Cl.Cl.Nc1ccccc1Br.O=S(Cl)Cl.O[B]O.[2H]C([3H])C.[Ar].[Na+].[OH-]
• InChI: InChI=1S/C27H23Cl2N3O2.C20H18Cl2N2O2.C18H14Cl2N2O2.C14H15BrN2O2.C12H10BrNO3.C6H6BrN.2C2H7N.C2H6.Ar.BH2O2.Cl2OS.2ClH.Na.H2O/c1-32(2)26-21-8-5-7-19(16-12-17(28)14-18(29)13-16)25(21)30-15-22(26)27(33)31-23-10-11-34-24-9-4-3-6-20(23)24;1-4-26-20(25)17-11-23-18-15(12-8-13(21)10-14(22)9-12)6-5-7-16(18)19(17)24(2)3;1-22(2)17-14-5-3-4-13(10-6-11(19)8-12(20)7-10)16(14)21-9-15(17)18(23)24;1-4-19-14(18)10-8-16-12-9(13(10)17(2)3)6-5-7-11(12)15;1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13;7-5-3-1-2-4-6(5)8;2*1-3-2;1-2;;2-1-3;1-4(2)3;;;;/h3-9,12-15,23H,10-11H2,1-2H3,(H,31,33);5-11H,4H2,1-3H3;3-9H,1-2H3,(H,23,24);5-8H,4H2,1-3H3;3-6H,2H2,1H3,(H,14,15);1-4H,8H2;2*3H,1-2H3;1-2H3;;2-3H;;2*1H;;1H2/q;;;;;;;;;;;;;;+1;/p-1/t23-;;;;;;;;;;;;;;;/m0.............../s1/i;;;;;;;;1TD
• InChIKey: OCMRNYNAMBPBQB-NKJQRGSRSA-M
• XLogP: 22.61
• TPSA: 389.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2474.17
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158946677?

The IUPAC name of CID 158946677 (CID 158946677) is not available.

What is the SMILES notation for CID 158946677?

The canonical SMILES for CID 158946677 is CCOC(=O)c1c[nH]c2c(Br)cccc2c1=O.CCOC(=O)c1cnc2c(-c3cc(Cl)cc(Cl)c3)cccc2c1N(C)C.CCOC(=O)c1cnc2c(Br)cccc2c1N(C)C.CN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)cnc2c(-c3cc(Cl)cc(Cl)c3)cccc12.CN(C)c1c(C(=O)O)cnc2c(-c3cc(Cl)cc(Cl)c3)cccc12.CNC.CNC.Cl.Cl.Nc1ccccc1Br.O=S(Cl)Cl.O[B]O.[2H]C([3H])C.[Ar].[Na+].[OH-].

What is the InChIKey of CID 158946677?

The InChIKey is OCMRNYNAMBPBQB-NKJQRGSRSA-M. The full InChI is InChI=1S/C27H23Cl2N3O2.C20H18Cl2N2O2.C18H14Cl2N2O2.C14H15BrN2O2.C12H10BrNO3.C6H6BrN.2C2H7N.C2H6.Ar.BH2O2.Cl2OS.2ClH.Na.H2O/c1-32(2)26-21-8-5-7-19(16-12-17(28)14-18(29)13-16)25(21)30-15-22(26)27(33)31-23-10-11-34-24-9-4-3-6-20(23)24;1-4-26-20(25)17-11-23-18-15(12-8-13(21)10-14(22)9-12)6-5-7-16(18)19(17)24(2)3;1-22(2)17-14-5-3-4-13(10-6-11(19)8-12(20)7-10)16(14)21-9-15(17)18(23)24;1-4-19-14(18)10-8-16-12-9(13(10)17(2)3)6-5-7-11(12)15;1-2-17-12(16)8-6-14-10-7(11(8)15)4-3-5-9(10)13;7-5-3-1-2-4-6(5)8;2*1-3-2;1-2;;2-1-3;1-4(2)3;;;;/h3-9,12-15,23H,10-11H2,1-2H3,(H,31,33);5-11H,4H2,1-3H3;3-9H,1-2H3,(H,23,24);5-8H,4H2,1-3H3;3-6H,2H2,1H3,(H,14,15);1-4H,8H2;2*3H,1-2H3;1-2H3;;2-3H;;2*1H;;1H2/q;;;;;;;;;;;;;;+1;/p-1/t23-;;;;;;;;;;;;;;;/m0.............../s1/i;;;;;;;;1TD;;;;;;;.

What are the key properties of CID 158946677?

CID 158946677 has a molecular weight of 2474.17 g/mol, XLogP of 22.61, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158946677 is sourced from PubChem (CID 158946677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).