CID 157337029

C143H147B3BrFLiN16O28+2 — CID 157337029

IUPAC—
SMILESC=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3O[B]O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.O=C(O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C42H41B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.Li.H2O/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-38(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)44(54)55)22-31(24-36)26-39(50)33-14-20-48(21-15-33)28-35-9-4-6-11-40(35)56-43-53;1-19(2)27(35)31-8-3-9-32-28(36)24-15-20(17-25(33)22-4-10-29-11-5-22)14-21(16-24)18-26(34)23-6-12-30-13-7-23;1-28-22(27)19-11-15(13-20(25)17-2-6-23-7-3-17)10-16(12-19)14-21(26)18-4-8-24-9-5-18;24-19(16-1-5-22-6-2-16)12-14-9-15(11-18(10-14)21(26)27)13-20(25)17-3-7-23-8-4-17;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;1-2;;/h3-6,8-15,18-24,53-55H,1,7,16-17,25-28H2,2H3;4-7,10-16H,1,3,8-9,17-18H2,2H3,(H,31,35)(H,32,36);2-12H,13-14H2,1H3;1-11H,12-13H2,(H,26,27);2-4H,9-10H2,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H3;;1H2/q;;;;;;;;;+1;/p+1/i;;;;;;;;1D;;
InChIKeyQXEPLMGHGAXNTG-CDXTWVRVSA-O
MW2677.12 g/mol
LogP11.24
Rot. Bonds54

About CID 157337029

CID 157337029 (PubChem CID 157337029) has the molecular formula C143H147B3BrFLiN16O28+2 and a molecular weight of 2677.12 g/mol.

Molecular Properties

Compound NameCID 157337029
PubChem CID157337029
Molecular FormulaC143H147B3BrFLiN16O28+2
Molecular Weight2677.12 g/mol
Exact Mass2675.02
IUPAC Name—
SMILESC=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3O[B]O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.O=C(O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-]
InChIInChI=1S/C42H41B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.Li.H2O/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-38(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)44(54)55)22-31(24-36)26-39(50)33-14-20-48(21-15-33)28-35-9-4-6-11-40(35)56-43-53;1-19(2)27(35)31-8-3-9-32-28(36)24-15-20(17-25(33)22-4-10-29-11-5-22)14-21(16-24)18-26(34)23-6-12-30-13-7-23;1-28-22(27)19-11-15(13-20(25)17-2-6-23-7-3-17)10-16(12-19)14-21(26)18-4-8-24-9-5-18;24-19(16-1-5-22-6-2-16)12-14-9-15(11-18(10-14)21(26)27)13-20(25)17-3-7-23-8-4-17;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;1-2;;/h3-6,8-15,18-24,53-55H,1,7,16-17,25-28H2,2H3;4-7,10-16H,1,3,8-9,17-18H2,2H3,(H,31,35)(H,32,36);2-12H,13-14H2,1H3;1-11H,12-13H2,(H,26,27);2-4H,9-10H2,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H3;;1H2/q;;;;;;;;;+1;/p+1/i;;;;;;;;1D;;
InChIKeyQXEPLMGHGAXNTG-CDXTWVRVSA-O
XLogP11.24
TPSA713.66 Ų
H-Bond Donors14
H-Bond Acceptors36
Rotatable Bonds54
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002677.12
LogP ≤ 511.24
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157337029?
The IUPAC name of CID 157337029 (CID 157337029) is not available.
What is the SMILES notation for CID 157337029?
The canonical SMILES for CID 157337029 is C=C(C)C(=O)CCCCN.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2cc[n+](Cc3ccccc3O[B]O)cc2)cc(CC(=O)c2cc[n+](Cc3ccccc3B(O)O)cc2)c1.C=C(C)C(=O)NCCCNC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.COC(=O)c1cc(N)cc(N)c1.O=C(O)c1cc(CC(=O)c2ccncc2)cc(CC(=O)c2ccncc2)c1.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[2H]CF.[Li+].[OH-].
What is the InChIKey of CID 157337029?
The InChIKey is QXEPLMGHGAXNTG-CDXTWVRVSA-O. The full InChI is InChI=1S/C42H41B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.Li.H2O/c1-29(2)41(51)45-16-7-17-46-42(52)36-23-30(25-38(49)32-12-18-47(19-13-32)27-34-8-3-5-10-37(34)44(54)55)22-31(24-36)26-39(50)33-14-20-48(21-15-33)28-35-9-4-6-11-40(35)56-43-53;1-19(2)27(35)31-8-3-9-32-28(36)24-15-20(17-25(33)22-4-10-29-11-5-22)14-21(16-24)18-26(34)23-6-12-30-13-7-23;1-28-22(27)19-11-15(13-20(25)17-2-6-23-7-3-17)10-16(12-19)14-21(26)18-4-8-24-9-5-18;24-19(16-1-5-22-6-2-16)12-14-9-15(11-18(10-14)21(26)27)13-20(25)17-3-7-23-8-4-17;1-12-8(11)5-2-6(9)4-7(10)3-5;1-7(2)8(10)5-3-4-6-9;9-5-6-3-1-2-4-7(6)8(10)11;8-6(9)5-1-3-7-4-2-5;1-2;;/h3-6,8-15,18-24,53-55H,1,7,16-17,25-28H2,2H3;4-7,10-16H,1,3,8-9,17-18H2,2H3,(H,31,35)(H,32,36);2-12H,13-14H2,1H3;1-11H,12-13H2,(H,26,27);2-4H,9-10H2,1H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);1H3;;1H2/q;;;;;;;;;+1;/p+1/i;;;;;;;;1D;;.
What are the key properties of CID 157337029?
CID 157337029 has a molecular weight of 2677.12 g/mol, XLogP of 11.24, 54 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157337029 is sourced from PubChem (CID 157337029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).