CID 158811165

C76H81BCl8F19N6O17 — CID 158811165

About CID 158811165

CID 158811165 (PubChem CID 158811165) has the molecular formula C76H81BCl8F19N6O17 and a molecular weight of 2005.91 g/mol.

Molecular Properties

• Compound Name: CID 158811165
• PubChem CID: 158811165
• Molecular Formula: C76H81BCl8F19N6O17
• Molecular Weight: 2005.91 g/mol
• Exact Mass: 2001.30
• 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)Oc4ccc(F)cc4)[C@@H]1OC(C)=O)[C@@H]32.F.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)Oc1ccc(F)cc1.O=C(Cl)Oc1ccc(F)cc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.Oc1ccc(F)cc1.[B]
• InChI: InChI=1S/C31H36FN3O6.C22H31N3O3.2C7H4ClFO2.C6H5FO.C3Cl6O3.B.7F2.FH/c1-5-29-13-6-15-35-16-14-30(25(29)35)23-12-11-22(39-4)17-24(23)34(3)26(30)31(38,27(29)40-19(2)36)18-33-28(37)41-21-9-7-20(32)8-10-21;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*8-7(10)11-6-3-1-5(9)2-4-6;7-5-1-3-6(8)4-2-5;4-2(5,6)11-1(10)12-3(7,8)9;;7*1-2;/h6-13,17,25-27,38H,5,14-16,18H2,1-4H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-4H;1-4,8H;;;;;;;;;;1H/t25-,26+,27+,29+,30+,31-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;/m00............./s1
• InChIKey: VVIQCFFIGXNVPS-GELFDFQNSA-N
• XLogP: 20.36
• TPSA: 291.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2005.91
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'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 158811165?

The IUPAC name of CID 158811165 (CID 158811165) is not available.

What is the SMILES notation for CID 158811165?

The canonical SMILES for CID 158811165 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)Oc4ccc(F)cc4)[C@@H]1OC(C)=O)[C@@H]32.F.FF.FF.FF.FF.FF.FF.FF.O=C(Cl)Oc1ccc(F)cc1.O=C(Cl)Oc1ccc(F)cc1.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.Oc1ccc(F)cc1.[B].

What is the InChIKey of CID 158811165?

The InChIKey is VVIQCFFIGXNVPS-GELFDFQNSA-N. The full InChI is InChI=1S/C31H36FN3O6.C22H31N3O3.2C7H4ClFO2.C6H5FO.C3Cl6O3.B.7F2.FH/c1-5-29-13-6-15-35-16-14-30(25(29)35)23-12-11-22(39-4)17-24(23)34(3)26(30)31(38,27(29)40-19(2)36)18-33-28(37)41-21-9-7-20(32)8-10-21;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*8-7(10)11-6-3-1-5(9)2-4-6;7-5-1-3-6(8)4-2-5;4-2(5,6)11-1(10)12-3(7,8)9;;7*1-2;/h6-13,17,25-27,38H,5,14-16,18H2,1-4H3,(H,33,37);5-8,12,17-19,26-27H,4,9-11,13,23H2,1-3H3;2*1-4H;1-4,8H;;;;;;;;;;1H/t25-,26+,27+,29+,30+,31-;17-,18+,19+,20+,21+,22-;;;;;;;;;;;;;/m00............./s1.

What are the key properties of CID 158811165?

CID 158811165 has a molecular weight of 2005.91 g/mol, XLogP of 20.36, 11 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158811165 is sourced from PubChem (CID 158811165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).