CID 159810923

C122H126BF8N12NaO10P — CID 159810923

IUPAC—
SMILESCC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O[C@@H](C[C@@H]1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C39H35F2N3O.C31H25N3O.C20H23F2N3O.C20H21F2N3O.C10H17F2O4P.C2H4O2.B.Na.H/c40-38(41)24-22-29(23-25-38)37(45)21-20-35-33(18-19-34(43-35)28-16-17-28)36-26-44(27-42-36)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32;35-21-30-27(18-19-28(33-30)23-16-17-23)29-20-34(22-32-29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-15,18-21,26-29H,16-17,22-25H2;1-15,18-23H,16-17H2;3-4,10-13,16,18,26H,1-2,5-9H2;3-4,10-13,16H,1-2,5-9H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b21-20+;;;;;;;;/t;;16-,18+;;;;;;/m..1....../s1
InChIKeyWWFXNAMFSWQTHB-GVKVTYSOSA-N
MW2137.18 g/mol
LogP24.05
Rot. Bonds29

About CID 159810923

CID 159810923 (PubChem CID 159810923) has the molecular formula C122H126BF8N12NaO10P and a molecular weight of 2137.18 g/mol.

Molecular Properties

Compound NameCID 159810923
PubChem CID159810923
Molecular FormulaC122H126BF8N12NaO10P
Molecular Weight2137.18 g/mol
Exact Mass2135.93
IUPAC Name—
SMILESCC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O[C@@H](C[C@@H]1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C39H35F2N3O.C31H25N3O.C20H23F2N3O.C20H21F2N3O.C10H17F2O4P.C2H4O2.B.Na.H/c40-38(41)24-22-29(23-25-38)37(45)21-20-35-33(18-19-34(43-35)28-16-17-28)36-26-44(27-42-36)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32;35-21-30-27(18-19-28(33-30)23-16-17-23)29-20-34(22-32-29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-15,18-21,26-29H,16-17,22-25H2;1-15,18-23H,16-17H2;3-4,10-13,16,18,26H,1-2,5-9H2;3-4,10-13,16H,1-2,5-9H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b21-20+;;;;;;;;/t;;16-,18+;;;;;;/m..1....../s1
InChIKeyWWFXNAMFSWQTHB-GVKVTYSOSA-N
XLogP24.05
TPSA284.18 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002137.18
LogP ≤ 524.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

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'}

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Frequently Asked Questions

What is the IUPAC name of CID 159810923?
The IUPAC name of CID 159810923 (CID 159810923) is not available.
What is the SMILES notation for CID 159810923?
The canonical SMILES for CID 159810923 is CC(=O)O.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1nc(C2CC2)ccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.O[C@@H](C[C@@H]1c2nc(C3CC3)ccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 159810923?
The InChIKey is WWFXNAMFSWQTHB-GVKVTYSOSA-N. The full InChI is InChI=1S/C39H35F2N3O.C31H25N3O.C20H23F2N3O.C20H21F2N3O.C10H17F2O4P.C2H4O2.B.Na.H/c40-38(41)24-22-29(23-25-38)37(45)21-20-35-33(18-19-34(43-35)28-16-17-28)36-26-44(27-42-36)39(30-10-4-1-5-11-30,31-12-6-2-7-13-31)32-14-8-3-9-15-32;35-21-30-27(18-19-28(33-30)23-16-17-23)29-20-34(22-32-29)31(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;2*21-20(22)7-5-13(6-8-20)18(26)9-16-19-14(17-10-23-11-25(16)17)3-4-15(24-19)12-1-2-12;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;;;/h1-15,18-21,26-29H,16-17,22-25H2;1-15,18-23H,16-17H2;3-4,10-13,16,18,26H,1-2,5-9H2;3-4,10-13,16H,1-2,5-9H2;8H,3-7H2,1-2H3;1H3,(H,3,4);;;/q;;;;;;;+1;-1/b21-20+;;;;;;;;/t;;16-,18+;;;;;;/m..1....../s1.
What are the key properties of CID 159810923?
CID 159810923 has a molecular weight of 2137.18 g/mol, XLogP of 24.05, 29 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159810923 is sourced from PubChem (CID 159810923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).