CID 158315047

C120H140B3F12N14O9 — CID 158315047

About CID 158315047

CID 158315047 (PubChem CID 158315047) has the molecular formula C120H140B3F12N14O9 and a molecular weight of 2182.94 g/mol.

Molecular Properties

• Compound Name: CID 158315047
• PubChem CID: 158315047
• Molecular Formula: C120H140B3F12N14O9
• Molecular Weight: 2182.94 g/mol
• Exact Mass: 2182.10
• IUPAC Name: —
• SMILES: C.C.C.C.COC(=O)Cc1ccc(C)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cc1ccc(CC(=O)O)c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)c1.Cc1ccc(CC(N)=O)c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)c1.Cc1ccc(CC(N)=O)c(CCc2nc(Cc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C30H32BF3N3O3.C29H31BF3N4O2.C29H30BF3N3O3.C28H31F3N4O.4CH4/c1-20-3-6-25(17-29(39)40-2)24(15-20)9-10-27-26(30(32,33)34)18-35-28(36-27)16-21-4-7-22(8-5-21)23-11-13-37(14-12-23)31-19-38;1-19-2-5-24(16-27(34)39)23(14-19)8-9-26-25(29(31,32)33)17-35-28(36-26)15-20-3-6-21(7-4-20)22-10-12-37(13-11-22)30-18-38;1-19-2-5-24(16-28(38)39)23(14-19)8-9-26-25(29(31,32)33)17-34-27(35-26)15-20-3-6-21(7-4-20)22-10-12-36(13-11-22)30-18-37;1-18-2-5-23(16-26(32)36)22(14-18)8-9-25-24(28(29,30)31)17-34-27(35-25)15-19-3-6-20(7-4-19)21-10-12-33-13-11-21;;;;/h3-8,15,18-19,23H,9-14,16-17H2,1-2H3;2-7,14,17-18,22H,8-13,15-16H2,1H3,(H2,34,39);2-7,14,17-18,22H,8-13,15-16H2,1H3,(H,38,39);2-7,14,17,21,33H,8-13,15-16H2,1H3,(H2,32,36);4*1H4
• InChIKey: AJVGMXOCMKFBSI-UHFFFAOYSA-N
• XLogP: 21.10
• TPSA: 325.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2182.94
LogP ≤ 5	21.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158315047?

The IUPAC name of CID 158315047 (CID 158315047) is not available.

What is the SMILES notation for CID 158315047?

The canonical SMILES for CID 158315047 is C.C.C.C.COC(=O)Cc1ccc(C)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cc1ccc(CC(=O)O)c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)c1.Cc1ccc(CC(N)=O)c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)c1.Cc1ccc(CC(N)=O)c(CCc2nc(Cc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)c1.

What is the InChIKey of CID 158315047?

The InChIKey is AJVGMXOCMKFBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BF3N3O3.C29H31BF3N4O2.C29H30BF3N3O3.C28H31F3N4O.4CH4/c1-20-3-6-25(17-29(39)40-2)24(15-20)9-10-27-26(30(32,33)34)18-35-28(36-27)16-21-4-7-22(8-5-21)23-11-13-37(14-12-23)31-19-38;1-19-2-5-24(16-27(34)39)23(14-19)8-9-26-25(29(31,32)33)17-35-28(36-26)15-20-3-6-21(7-4-20)22-10-12-37(13-11-22)30-18-38;1-19-2-5-24(16-28(38)39)23(14-19)8-9-26-25(29(31,32)33)17-34-27(35-26)15-20-3-6-21(7-4-20)22-10-12-36(13-11-22)30-18-37;1-18-2-5-23(16-26(32)36)22(14-18)8-9-25-24(28(29,30)31)17-34-27(35-25)15-19-3-6-20(7-4-19)21-10-12-33-13-11-21;;;;/h3-8,15,18-19,23H,9-14,16-17H2,1-2H3;2-7,14,17-18,22H,8-13,15-16H2,1H3,(H2,34,39);2-7,14,17-18,22H,8-13,15-16H2,1H3,(H,38,39);2-7,14,17,21,33H,8-13,15-16H2,1H3,(H2,32,36);4*1H4.

What are the key properties of CID 158315047?

CID 158315047 has a molecular weight of 2182.94 g/mol, XLogP of 21.10, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158315047 is sourced from PubChem (CID 158315047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).