CID 159763107

C112H118BF8N12NaO12P — CID 159763107

IUPAC—
SMILESCC(=O)O.CO.CO.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C36H31F2N3O.C28H21N3O.C17H19F2N3O.C17H17F2N3O.C10H17F2O4P.C2H4O2.2CH4O.B.Na.H/c37-35(38)22-20-27(21-23-35)34(42)19-18-32-31(17-10-24-39-32)33-25-41(26-40-33)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30;32-20-27-25(17-10-18-29-27)26-19-31(21-30-26)28(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*18-17(19)5-3-11(4-6-17)15(23)8-13-16-12(2-1-7-21-16)14-9-20-10-22(13)14;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;2*1-2;;;/h1-19,24-27H,20-23H2;1-21H;1-2,7,9-11,13,15,23H,3-6,8H2;1-2,7,9-11,13H,3-6,8H2;8H,3-7H2,1-2H3;1H3,(H,3,4);2*2H,1H3;;;/q;;;;;;;;;+1;-1/b19-18+;;;;;;;;;;
InChIKeyDFGTXROKBHSGGQ-YRHOPUGASA-N
MW2041.01 g/mol
LogP19.76
Rot. Bonds25

About CID 159763107

CID 159763107 (PubChem CID 159763107) has the molecular formula C112H118BF8N12NaO12P and a molecular weight of 2041.01 g/mol.

Molecular Properties

Compound NameCID 159763107
PubChem CID159763107
Molecular FormulaC112H118BF8N12NaO12P
Molecular Weight2041.01 g/mol
Exact Mass2039.86
IUPAC Name—
SMILESCC(=O)O.CO.CO.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+]
InChIInChI=1S/C36H31F2N3O.C28H21N3O.C17H19F2N3O.C17H17F2N3O.C10H17F2O4P.C2H4O2.2CH4O.B.Na.H/c37-35(38)22-20-27(21-23-35)34(42)19-18-32-31(17-10-24-39-32)33-25-41(26-40-33)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30;32-20-27-25(17-10-18-29-27)26-19-31(21-30-26)28(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*18-17(19)5-3-11(4-6-17)15(23)8-13-16-12(2-1-7-21-16)14-9-20-10-22(13)14;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;2*1-2;;;/h1-19,24-27H,20-23H2;1-21H;1-2,7,9-11,13,15,23H,3-6,8H2;1-2,7,9-11,13H,3-6,8H2;8H,3-7H2,1-2H3;1H3,(H,3,4);2*2H,1H3;;;/q;;;;;;;;;+1;-1/b19-18+;;;;;;;;;;
InChIKeyDFGTXROKBHSGGQ-YRHOPUGASA-N
XLogP19.76
TPSA324.64 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds25
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002041.01
LogP ≤ 519.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

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 159763107?
The IUPAC name of CID 159763107 (CID 159763107) is not available.
What is the SMILES notation for CID 159763107?
The canonical SMILES for CID 159763107 is CC(=O)O.CO.CO.COP(=O)(CC(=O)C1CCC(F)(F)CC1)OC.O=C(/C=C/c1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)C1CCC(F)(F)CC1.O=C(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.O=Cc1ncccc1-c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.OC(CC1c2ncccc2-c2cncn21)C1CCC(F)(F)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 159763107?
The InChIKey is DFGTXROKBHSGGQ-YRHOPUGASA-N. The full InChI is InChI=1S/C36H31F2N3O.C28H21N3O.C17H19F2N3O.C17H17F2N3O.C10H17F2O4P.C2H4O2.2CH4O.B.Na.H/c37-35(38)22-20-27(21-23-35)34(42)19-18-32-31(17-10-24-39-32)33-25-41(26-40-33)36(28-11-4-1-5-12-28,29-13-6-2-7-14-29)30-15-8-3-9-16-30;32-20-27-25(17-10-18-29-27)26-19-31(21-30-26)28(22-11-4-1-5-12-22,23-13-6-2-7-14-23)24-15-8-3-9-16-24;2*18-17(19)5-3-11(4-6-17)15(23)8-13-16-12(2-1-7-21-16)14-9-20-10-22(13)14;1-15-17(14,16-2)7-9(13)8-3-5-10(11,12)6-4-8;1-2(3)4;2*1-2;;;/h1-19,24-27H,20-23H2;1-21H;1-2,7,9-11,13,15,23H,3-6,8H2;1-2,7,9-11,13H,3-6,8H2;8H,3-7H2,1-2H3;1H3,(H,3,4);2*2H,1H3;;;/q;;;;;;;;;+1;-1/b19-18+;;;;;;;;;;.
What are the key properties of CID 159763107?
CID 159763107 has a molecular weight of 2041.01 g/mol, XLogP of 19.76, 25 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159763107 is sourced from PubChem (CID 159763107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).