CID 159251033

C121H137B2Br4FN7O27S — CID 159251033

About CID 159251033

CID 159251033 (PubChem CID 159251033) has the molecular formula C121H137B2Br4FN7O27S and a molecular weight of 2514.76 g/mol.

Molecular Properties

• Compound Name: CID 159251033
• PubChem CID: 159251033
• Molecular Formula: C121H137B2Br4FN7O27S
• Molecular Weight: 2514.76 g/mol
• Exact Mass: 2509.62
• IUPAC Name: —
• SMILES: CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.NO.OB(O)/C=C/c1ccccc1.[2H]CF.[B]=NS
• InChI: InChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.C2H6O.CH3F.BHNS.H3NO/c1-3-22-20(24)17-11-19(26-23-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-24-20(23)17-11-19(26-22-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-25-20(24)18(23)11-17(22)15-10-16(21)13(2)9-19(15)26-12-14-7-5-4-6-8-14;1-11-8-16(14(12(2)18)9-15(11)17)19-10-13-6-4-3-5-7-13;1-12-8-9-15(13(2)17)16(10-12)18-11-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;3*1-2-3;1-2;1-2-3;1-2/h4-11H,3,12H2,1-2H3,(H,22,24);4-11H,3,12H2,1-2H3;4-10H,3,11-12H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;3H,2H2,1H3;1H3;3H;2H,1H2/b;;;;;7-6+;;;;;;;;/i;;;;;;;;;;;1D
• InChIKey: WALRCIIHHYFRDO-GFHSZCSUSA-N
• XLogP: 24.99
• TPSA: 527.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 33
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2514.76
LogP ≤ 5	24.99
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159251033?

The IUPAC name of CID 159251033 (CID 159251033) is not available.

What is the SMILES notation for CID 159251033?

The canonical SMILES for CID 159251033 is CC#N.CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CC(=O)c1ccc(C)cc1OCc1ccccc1.CC(=O)c1ccc(O)cc1O.CCN.CCNC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.CCO.CCOC(=O)C(=O)CC(=O)c1cc(Br)c(C)cc1OCc1ccccc1.CCOC(=O)C(=O)OCC.CCOC(=O)c1cc(-c2cc(Br)c(C)cc2OCc2ccccc2)on1.NO.OB(O)/C=C/c1ccccc1.[2H]CF.[B]=NS.

What is the InChIKey of CID 159251033?

The InChIKey is WALRCIIHHYFRDO-GFHSZCSUSA-N. The full InChI is InChI=1S/C20H19BrN2O3.C20H18BrNO4.C20H19BrO5.C16H15BrO2.C16H16O2.C8H9BO2.C8H8O3.C6H10O4.C2H7N.C2H3N.C2H6O.CH3F.BHNS.H3NO/c1-3-22-20(24)17-11-19(26-23-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-24-20(23)17-11-19(26-22-17)15-10-16(21)13(2)9-18(15)25-12-14-7-5-4-6-8-14;1-3-25-20(24)18(23)11-17(22)15-10-16(21)13(2)9-19(15)26-12-14-7-5-4-6-8-14;1-11-8-16(14(12(2)18)9-15(11)17)19-10-13-6-4-3-5-7-13;1-12-8-9-15(13(2)17)16(10-12)18-11-14-6-4-3-5-7-14;10-9(11)7-6-8-4-2-1-3-5-8;1-5(9)7-3-2-6(10)4-8(7)11;1-3-9-5(7)6(8)10-4-2;3*1-2-3;1-2;1-2-3;1-2/h4-11H,3,12H2,1-2H3,(H,22,24);4-11H,3,12H2,1-2H3;4-10H,3,11-12H2,1-2H3;3-9H,10H2,1-2H3;3-10H,11H2,1-2H3;1-7,10-11H;2-4,10-11H,1H3;3-4H2,1-2H3;2-3H2,1H3;1H3;3H,2H2,1H3;1H3;3H;2H,1H2/b;;;;;7-6+;;;;;;;;/i;;;;;;;;;;;1D;;.

What are the key properties of CID 159251033?

CID 159251033 has a molecular weight of 2514.76 g/mol, XLogP of 24.99, 33 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159251033 is sourced from PubChem (CID 159251033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).