CID 158675663

C101H159BFN10O26 — CID 158675663

About CID 158675663

CID 158675663 (PubChem CID 158675663) has the molecular formula C101H159BFN10O26 and a molecular weight of 1960.24 g/mol.

Molecular Properties

• Compound Name: CID 158675663
• PubChem CID: 158675663
• Molecular Formula: C101H159BFN10O26
• Molecular Weight: 1960.24 g/mol
• Exact Mass: 1959.16
• IUPAC Name: —
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1c(C)ccc([N+](=O)[O-])c1C.CC(=O)Nc1c(C)cccc1C.COC(=O)/C=C(\Nc1ccc(C)c(OC)c1C)C(=O)OC.COC(=O)C#CC(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(OC)c(C)c2[nH]1.COc1c(C)ccc(N)c1C.COc1c(C)ccc([N+](=O)[O-])c1C.Cc1ccc([N+](=O)[O-])c(C)c1N.Cc1ccc([N+](=O)[O-])c(C)c1O.F.[B].[H][2H]
• InChI: InChI=1S/C15H19NO5.C14H15NO4.C10H12N2O3.C10H13NO.C9H11NO3.C9H13NO.C8H10N2O2.C8H9NO3.C6H6O4.12CH4.B.FH.H2/c1-9-6-7-11(10(2)14(9)20-4)16-12(15(18)21-5)8-13(17)19-3;1-7-5-9-11(16)6-10(14(17)19-4)15-12(9)8(2)13(7)18-3;1-6-4-5-9(12(14)15)7(2)10(6)11-8(3)13;1-7-5-4-6-8(2)10(7)11-9(3)12;1-6-4-5-8(10(11)12)7(2)9(6)13-3;1-6-4-5-8(10)7(2)9(6)11-3;1-5-3-4-7(10(11)12)6(2)8(5)9;1-5-3-4-7(9(11)12)6(2)8(5)10;1-9-5(7)3-4-6(8)10-2;;;;;;;;;;;;;;;/h6-8,16H,1-5H3;5-6H,1-4H3,(H,15,16);4-5H,1-3H3,(H,11,13);4-6H,1-3H3,(H,11,12);4-5H,1-3H3;4-5H,10H2,1-3H3;3-4H,9H2,1-2H3;3-4,10H,1-2H3;1-2H3;12*1H4;;2*1H/b12-8-;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;;;;;;;;1+1
• InChIKey: VECREIHUMJQCCZ-ZSTBMDFLSA-N
• XLogP: 23.14
• TPSA: 516.34 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 15
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.24
LogP ≤ 5	23.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158675663?

The IUPAC name of CID 158675663 (CID 158675663) is not available.

What is the SMILES notation for CID 158675663?

The canonical SMILES for CID 158675663 is C.C.C.C.C.C.C.C.C.C.C.C.CC(=O)Nc1c(C)ccc([N+](=O)[O-])c1C.CC(=O)Nc1c(C)cccc1C.COC(=O)/C=C(\Nc1ccc(C)c(OC)c1C)C(=O)OC.COC(=O)C#CC(=O)OC.COC(=O)c1cc(=O)c2cc(C)c(OC)c(C)c2[nH]1.COc1c(C)ccc(N)c1C.COc1c(C)ccc([N+](=O)[O-])c1C.Cc1ccc([N+](=O)[O-])c(C)c1N.Cc1ccc([N+](=O)[O-])c(C)c1O.F.[B].[H][2H].

What is the InChIKey of CID 158675663?

The InChIKey is VECREIHUMJQCCZ-ZSTBMDFLSA-N. The full InChI is InChI=1S/C15H19NO5.C14H15NO4.C10H12N2O3.C10H13NO.C9H11NO3.C9H13NO.C8H10N2O2.C8H9NO3.C6H6O4.12CH4.B.FH.H2/c1-9-6-7-11(10(2)14(9)20-4)16-12(15(18)21-5)8-13(17)19-3;1-7-5-9-11(16)6-10(14(17)19-4)15-12(9)8(2)13(7)18-3;1-6-4-5-9(12(14)15)7(2)10(6)11-8(3)13;1-7-5-4-6-8(2)10(7)11-9(3)12;1-6-4-5-8(10(11)12)7(2)9(6)13-3;1-6-4-5-8(10)7(2)9(6)11-3;1-5-3-4-7(10(11)12)6(2)8(5)9;1-5-3-4-7(9(11)12)6(2)8(5)10;1-9-5(7)3-4-6(8)10-2;;;;;;;;;;;;;;;/h6-8,16H,1-5H3;5-6H,1-4H3,(H,15,16);4-5H,1-3H3,(H,11,13);4-6H,1-3H3,(H,11,12);4-5H,1-3H3;4-5H,10H2,1-3H3;3-4H,9H2,1-2H3;3-4,10H,1-2H3;1-2H3;12*1H4;;2*1H/b12-8-;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;;;;;;;;1+1.

What are the key properties of CID 158675663?

CID 158675663 has a molecular weight of 1960.24 g/mol, XLogP of 23.14, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158675663 is sourced from PubChem (CID 158675663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).