CID 159326771

C185H190B5BrFLiN20O36+4 — CID 159326771

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)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/2C42H41B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.Li.H2O/c2*1-29(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;;/h2*3-6,8-15,18-24,53-55H,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+3/i;;;;;;;;;1D;;
InChIKeyIEAMXGBPRWLEPD-RBDUOZFWSA-Q
MW3430.57 g/mol
LogP12.84
Rot. Bonds73

About CID 159326771

CID 159326771 (PubChem CID 159326771) has the molecular formula C185H190B5BrFLiN20O36+4 and a molecular weight of 3430.57 g/mol.

Molecular Properties

Compound NameCID 159326771
PubChem CID159326771
Molecular FormulaC185H190B5BrFLiN20O36+4
Molecular Weight3430.57 g/mol
Exact Mass3428.35
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)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/2C42H41B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.Li.H2O/c2*1-29(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;;/h2*3-6,8-15,18-24,53-55H,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+3/i;;;;;;;;;1D;;
InChIKeyIEAMXGBPRWLEPD-RBDUOZFWSA-Q
XLogP12.84
TPSA883.68 Ų
H-Bond Donors19
H-Bond Acceptors44
Rotatable Bonds73
Heavy Atoms249
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003430.57
LogP ≤ 512.84
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1044

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 159326771?
The IUPAC name of CID 159326771 (CID 159326771) is not available.
What is the SMILES notation for CID 159326771?
The canonical SMILES for CID 159326771 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)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 159326771?
The InChIKey is IEAMXGBPRWLEPD-RBDUOZFWSA-Q. The full InChI is InChI=1S/2C42H41B2N4O8.C28H28N4O4.C22H18N2O4.C21H16N2O4.C8H10N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH3F.Li.H2O/c2*1-29(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;;/h2*3-6,8-15,18-24,53-55H,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+3/i;;;;;;;;;1D;;.
What are the key properties of CID 159326771?
CID 159326771 has a molecular weight of 3430.57 g/mol, XLogP of 12.84, 73 rotatable bonds, 19 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159326771 is sourced from PubChem (CID 159326771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).