CID 159458411

C80H88BCl12F24N6O17 — CID 159458411

About CID 159458411

CID 159458411 (PubChem CID 159458411) has the molecular formula C80H88BCl12F24N6O17 and a molecular weight of 2297.81 g/mol.

Molecular Properties

• Compound Name: CID 159458411
• PubChem CID: 159458411
• Molecular Formula: C80H88BCl12F24N6O17
• Molecular Weight: 2297.81 g/mol
• Exact Mass: 2291.22
• IUPAC Name: —
• SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCc4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)OCc1ccc(Cl)cc1.O=C(Cl)OCc1ccc(Cl)cc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.OCc1ccc(Cl)cc1.[B]
• InChI: InChI=1S/C32H38ClN3O6.C22H31N3O3.2C8H6Cl2O2.C7H7ClO.C3Cl6O3.B.12F2/c1-5-30-12-7-14-36-15-13-31(26(30)36)24-11-10-23(40-4)17-25(24)35(3)27(31)32(39,28(30)42-20(2)37)19-34-29(38)41-18-21-8-6-9-22(33)16-21;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*9-7-3-1-6(2-4-7)5-12-8(10)11;8-7-3-1-6(5-9)2-4-7;4-2(5,6)11-1(10)12-3(7,8)9;;12*1-2/h6-12,16-17,26-28,39H,5,13-15,18-19H2,1-4H3,(H,34,38);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-4H,5H2;1-4,9H,5H2;;;;;;;;;;;;;;/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;;;;/m00................./s1
• InChIKey: JWFQLSQVNHZPEB-IAMYWKKYSA-N
• XLogP: 26.67
• TPSA: 291.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2297.81
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159458411?

The IUPAC name of CID 159458411 (CID 159458411) is not available.

What is the SMILES notation for CID 159458411?

The canonical SMILES for CID 159458411 is CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CN)[C@@H]1O)[C@@H]32.CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(CNC(=O)OCc4cccc(Cl)c4)[C@@H]1OC(C)=O)[C@@H]32.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)OCc1ccc(Cl)cc1.O=C(Cl)OCc1ccc(Cl)cc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.OCc1ccc(Cl)cc1.[B].

What is the InChIKey of CID 159458411?

The InChIKey is JWFQLSQVNHZPEB-IAMYWKKYSA-N. The full InChI is InChI=1S/C32H38ClN3O6.C22H31N3O3.2C8H6Cl2O2.C7H7ClO.C3Cl6O3.B.12F2/c1-5-30-12-7-14-36-15-13-31(26(30)36)24-11-10-23(40-4)17-25(24)35(3)27(31)32(39,28(30)42-20(2)37)19-34-29(38)41-18-21-8-6-9-22(33)16-21;1-4-20-8-5-10-25-11-9-21(17(20)25)15-7-6-14(28-3)12-16(15)24(2)18(21)22(27,13-23)19(20)26;2*9-7-3-1-6(2-4-7)5-12-8(10)11;8-7-3-1-6(5-9)2-4-7;4-2(5,6)11-1(10)12-3(7,8)9;;12*1-2/h6-12,16-17,26-28,39H,5,13-15,18-19H2,1-4H3,(H,34,38);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-4H,5H2;1-4,9H,5H2;;;;;;;;;;;;;;/t26-,27+,28+,30+,31+,32-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;;;;;/m00................./s1.

What are the key properties of CID 159458411?

CID 159458411 has a molecular weight of 2297.81 g/mol, XLogP of 26.67, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159458411 is sourced from PubChem (CID 159458411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).