CID 158896992

C120H128B3F24N14O9 — CID 158896992

About CID 158896992

CID 158896992 (PubChem CID 158896992) has the molecular formula C120H128B3F24N14O9 and a molecular weight of 2398.82 g/mol.

Molecular Properties

• Compound Name: CID 158896992
• PubChem CID: 158896992
• Molecular Formula: C120H128B3F24N14O9
• Molecular Weight: 2398.82 g/mol
• Exact Mass: 2397.99
• IUPAC Name: —
• SMILES: C.C.C.C.COC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.NC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.NC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4cccc(C(F)(F)F)c4CC(=O)O)n3)cc2)CC1
• InChI: InChI=1S/C30H29BF6N3O3.C29H28BF6N4O2.C29H27BF6N3O3.C28H28F6N4O.4CH4/c1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)31-18-41;31-28(32,33)23-3-1-2-21(22(23)15-26(37)42)8-9-25-24(29(34,35)36)16-38-27(39-25)14-18-4-6-19(7-5-18)20-10-12-40(13-11-20)30-17-41;31-28(32,33)23-3-1-2-21(22(23)15-27(41)42)8-9-25-24(29(34,35)36)16-37-26(38-25)14-18-4-6-19(7-5-18)20-10-12-39(13-11-20)30-17-40;29-27(30,31)22-3-1-2-20(21(22)15-25(35)39)8-9-24-23(28(32,33)34)16-37-26(38-24)14-17-4-6-18(7-5-17)19-10-12-36-13-11-19;;;;/h2-8,17-18,21H,9-16H2,1H3;1-7,16-17,20H,8-15H2,(H2,37,42);1-7,16-17,20H,8-15H2,(H,41,42);1-7,16,19,36H,8-15H2,(H2,35,39);4*1H4
• InChIKey: PYKAXCCVXLSSHW-UHFFFAOYSA-N
• XLogP: 23.94
• TPSA: 325.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 38
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2398.82
LogP ≤ 5	23.94
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 158896992?

The IUPAC name of CID 158896992 (CID 158896992) is not available.

What is the SMILES notation for CID 158896992?

The canonical SMILES for CID 158896992 is C.C.C.C.COC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.NC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.NC(=O)Cc1c(CCc2nc(Cc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)cccc1C(F)(F)F.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4cccc(C(F)(F)F)c4CC(=O)O)n3)cc2)CC1.

What is the InChIKey of CID 158896992?

The InChIKey is PYKAXCCVXLSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BF6N3O3.C29H28BF6N4O2.C29H27BF6N3O3.C28H28F6N4O.4CH4/c1-43-28(42)16-23-22(3-2-4-24(23)29(32,33)34)9-10-26-25(30(35,36)37)17-38-27(39-26)15-19-5-7-20(8-6-19)21-11-13-40(14-12-21)31-18-41;31-28(32,33)23-3-1-2-21(22(23)15-26(37)42)8-9-25-24(29(34,35)36)16-38-27(39-25)14-18-4-6-19(7-5-18)20-10-12-40(13-11-20)30-17-41;31-28(32,33)23-3-1-2-21(22(23)15-27(41)42)8-9-25-24(29(34,35)36)16-37-26(38-25)14-18-4-6-19(7-5-18)20-10-12-39(13-11-20)30-17-40;29-27(30,31)22-3-1-2-20(21(22)15-25(35)39)8-9-24-23(28(32,33)34)16-37-26(38-24)14-17-4-6-18(7-5-17)19-10-12-36-13-11-19;;;;/h2-8,17-18,21H,9-16H2,1H3;1-7,16-17,20H,8-15H2,(H2,37,42);1-7,16-17,20H,8-15H2,(H,41,42);1-7,16,19,36H,8-15H2,(H2,35,39);4*1H4.

What are the key properties of CID 158896992?

CID 158896992 has a molecular weight of 2398.82 g/mol, XLogP of 23.94, 38 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158896992 is sourced from PubChem (CID 158896992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).