CID 158603128

C115H122BF8N12NaO14P — CID 158603128

About CID 158603128

CID 158603128 (PubChem CID 158603128) has the molecular formula C115H122BF8N12NaO14P and a molecular weight of 2113.07 g/mol.

Molecular Properties

• Compound Name: CID 158603128
• PubChem CID: 158603128
• Molecular Formula: C115H122BF8N12NaO14P
• Molecular Weight: 2113.07 g/mol
• Exact Mass: 2111.88
• IUPAC Name: —
• SMILES: C.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.COc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(/C=C/C(=O)C2CCC(F)(F)CC2)n1.COc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(C=O)n1.COc1ccc2c(n1)C(CC(=O)C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(O)C1CCC(F)(F)CC1)n1cncc1-2.[B].[H-].[Na+]
• InChI: InChI=1S/C37H33F2N3O2.C29H23N3O2.C18H21F2N3O2.C18H19F2N3O2.C10H17F2O4P.C2H4O2.CH4.B.Na.H/c1-44-35-20-17-31(32(41-35)18-19-34(43)27-21-23-36(38,39)24-22-27)33-25-42(26-40-33)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-28-18-17-25(27(20-33)31-28)26-19-32(21-30-26)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;2*1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;;/h2-20,25-27H,21-24H2,1H3;2-21H,1H3;2-3,9-11,13,15,24H,4-8H2,1H3;2-3,9-11,13H,4-8H2,1H3;8H,3-7H2,1-2H3;1H3,(H,3,4);1H4;;;/q;;;;;;;;+1;-1/b19-18+
• InChIKey: UZZSMHSEXYYQHD-XYEQJIJNSA-N
• XLogP: 21.21
• TPSA: 321.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2113.07
LogP ≤ 5	21.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158603128?

The IUPAC name of CID 158603128 (CID 158603128) is not available.

What is the SMILES notation for CID 158603128?

The canonical SMILES for CID 158603128 is C.CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.COc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(/C=C/C(=O)C2CCC(F)(F)CC2)n1.COc1ccc(-c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c(C=O)n1.COc1ccc2c(n1)C(CC(=O)C1CCC(F)(F)CC1)n1cncc1-2.COc1ccc2c(n1)C(CC(O)C1CCC(F)(F)CC1)n1cncc1-2.[B].[H-].[Na+].

What is the InChIKey of CID 158603128?

The InChIKey is UZZSMHSEXYYQHD-XYEQJIJNSA-N. The full InChI is InChI=1S/C37H33F2N3O2.C29H23N3O2.C18H21F2N3O2.C18H19F2N3O2.C10H17F2O4P.C2H4O2.CH4.B.Na.H/c1-44-35-20-17-31(32(41-35)18-19-34(43)27-21-23-36(38,39)24-22-27)33-25-42(26-40-33)37(28-11-5-2-6-12-28,29-13-7-3-8-14-29)30-15-9-4-10-16-30;1-34-28-18-17-25(27(20-33)31-28)26-19-32(21-30-26)29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24;2*1-25-16-3-2-12-14-9-21-10-23(14)13(17(12)22-16)8-15(24)11-4-6-18(19,20)7-5-11;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;;/h2-20,25-27H,21-24H2,1H3;2-21H,1H3;2-3,9-11,13,15,24H,4-8H2,1H3;2-3,9-11,13H,4-8H2,1H3;8H,3-7H2,1-2H3;1H3,(H,3,4);1H4;;;/q;;;;;;;;+1;-1/b19-18+;;;;;;;;;.

What are the key properties of CID 158603128?

CID 158603128 has a molecular weight of 2113.07 g/mol, XLogP of 21.21, 29 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158603128 is sourced from PubChem (CID 158603128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).