CID 158659169

C114H118BF8N12NaO14P — CID 158659169

About CID 158659169

CID 158659169 (PubChem CID 158659169) has the molecular formula C114H118BF8N12NaO14P and a molecular weight of 2097.03 g/mol.

Molecular Properties

• Compound Name: CID 158659169
• PubChem CID: 158659169
• Molecular Formula: C114H118BF8N12NaO14P
• Molecular Weight: 2097.03 g/mol
• Exact Mass: 2095.85
• IUPAC Name: —
• SMILES: 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.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);;;/q;;;;;;;+1;-1/b19-18+
• InChIKey: DNLMEDSBARTPSS-KLHVUKEYSA-N
• XLogP: 20.58
• TPSA: 321.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.03
LogP ≤ 5	20.58
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 158659169?

The IUPAC name of CID 158659169 (CID 158659169) is not available.

What is the SMILES notation for CID 158659169?

The canonical SMILES for CID 158659169 is 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 158659169?

The InChIKey is DNLMEDSBARTPSS-KLHVUKEYSA-N. The full InChI is InChI=1S/C37H33F2N3O2.C29H23N3O2.C18H21F2N3O2.C18H19F2N3O2.C10H17F2O4P.C2H4O2.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);;;/q;;;;;;;+1;-1/b19-18+;;;;;;;;.

What are the key properties of CID 158659169?

CID 158659169 has a molecular weight of 2097.03 g/mol, XLogP of 20.58, 29 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158659169 is sourced from PubChem (CID 158659169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).