CID 159138739

C147H223B3BrClN16O32P — CID 159138739

IUPAC—
SMILESC.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2O[B]O)cc1)NC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)CCCCCC(=O)C(N)CCCCN.C=C(C)C(=O)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[PH-2]
InChIInChI=1S/C41H47B2N4O8.C27H34N4O4.C25H44N2O6.C16H30N2O6.C15H28N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH4O.CH4.ClH.HP/c1-30(2)37(48)16-4-3-5-17-38(49)36(45-41(51)32-21-26-46(27-22-32)28-33-12-6-8-14-35(33)43(53)54)15-10-11-23-44-40(50)31-19-24-47(25-20-31)29-34-13-7-9-18-39(34)55-42-52;1-20(2)24(32)9-4-3-5-10-25(33)23(31-27(35)22-13-18-29-19-14-22)8-6-7-15-30-26(34)21-11-16-28-17-12-21;1-18(2)20(28)15-10-9-11-16-21(29)19(27-23(31)33-25(6,7)8)14-12-13-17-26-22(30)32-24(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-12(2)14(18)9-4-3-5-10-15(19)13(17)8-6-7-11-16;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;;;/h6-9,12-14,18-22,24-27,36,52-54H,1,3-5,10-11,15-17,23,28-29H2,2H3;11-14,16-19,23H,1,3-10,15H2,2H3,(H,30,34)(H,31,35);19H,1,9-17H2,2-8H3,(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);13H,1,3-11,16-17H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);2H,1H3;1H4;2*1H/q;;;;;;;;;;;-2/p+2
InChIKeyKJEKCBLSPXEYNX-UHFFFAOYSA-P
MW2905.25 g/mol
LogP19.71
Rot. Bonds80

About CID 159138739

CID 159138739 (PubChem CID 159138739) has the molecular formula C147H223B3BrClN16O32P and a molecular weight of 2905.25 g/mol.

Molecular Properties

Compound NameCID 159138739
PubChem CID159138739
Molecular FormulaC147H223B3BrClN16O32P
Molecular Weight2905.25 g/mol
Exact Mass2902.52
IUPAC Name—
SMILESC.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2O[B]O)cc1)NC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)CCCCCC(=O)C(N)CCCCN.C=C(C)C(=O)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[PH-2]
InChIInChI=1S/C41H47B2N4O8.C27H34N4O4.C25H44N2O6.C16H30N2O6.C15H28N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH4O.CH4.ClH.HP/c1-30(2)37(48)16-4-3-5-17-38(49)36(45-41(51)32-21-26-46(27-22-32)28-33-12-6-8-14-35(33)43(53)54)15-10-11-23-44-40(50)31-19-24-47(25-20-31)29-34-13-7-9-18-39(34)55-42-52;1-20(2)24(32)9-4-3-5-10-25(33)23(31-27(35)22-13-18-29-19-14-22)8-6-7-15-30-26(34)21-11-16-28-17-12-21;1-18(2)20(28)15-10-9-11-16-21(29)19(27-23(31)33-25(6,7)8)14-12-13-17-26-22(30)32-24(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-12(2)14(18)9-4-3-5-10-15(19)13(17)8-6-7-11-16;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;;;/h6-9,12-14,18-22,24-27,36,52-54H,1,3-5,10-11,15-17,23,28-29H2,2H3;11-14,16-19,23H,1,3-10,15H2,2H3,(H,30,34)(H,31,35);19H,1,9-17H2,2-8H3,(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);13H,1,3-11,16-17H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);2H,1H3;1H4;2*1H/q;;;;;;;;;;;-2/p+2
InChIKeyKJEKCBLSPXEYNX-UHFFFAOYSA-P
XLogP19.71
TPSA753.05 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds80
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002905.25
LogP ≤ 519.71
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 159138739?
The IUPAC name of CID 159138739 (CID 159138739) is not available.
What is the SMILES notation for CID 159138739?
The canonical SMILES for CID 159138739 is C.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1cc[n+](Cc2ccccc2O[B]O)cc1)NC(=O)c1cc[n+](Cc2ccccc2B(O)O)cc1.C=C(C)C(=O)CCCCCC(=O)C(CCCCNC(=O)c1ccncc1)NC(=O)c1ccncc1.C=C(C)C(=O)CCCCCC(=O)C(N)CCCCN.C=C(C)C(=O)CCCCN.CC(C)(C)OC(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O.CO.Cl.O=C(O)c1ccncc1.OB(O)c1ccccc1CBr.[PH-2].
What is the InChIKey of CID 159138739?
The InChIKey is KJEKCBLSPXEYNX-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H47B2N4O8.C27H34N4O4.C25H44N2O6.C16H30N2O6.C15H28N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH4O.CH4.ClH.HP/c1-30(2)37(48)16-4-3-5-17-38(49)36(45-41(51)32-21-26-46(27-22-32)28-33-12-6-8-14-35(33)43(53)54)15-10-11-23-44-40(50)31-19-24-47(25-20-31)29-34-13-7-9-18-39(34)55-42-52;1-20(2)24(32)9-4-3-5-10-25(33)23(31-27(35)22-13-18-29-19-14-22)8-6-7-15-30-26(34)21-11-16-28-17-12-21;1-18(2)20(28)15-10-9-11-16-21(29)19(27-23(31)33-25(6,7)8)14-12-13-17-26-22(30)32-24(3,4)5;1-15(2,3)23-13(21)17-10-8-7-9-11(12(19)20)18-14(22)24-16(4,5)6;1-12(2)14(18)9-4-3-5-10-15(19)13(17)8-6-7-11-16;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;;;/h6-9,12-14,18-22,24-27,36,52-54H,1,3-5,10-11,15-17,23,28-29H2,2H3;11-14,16-19,23H,1,3-10,15H2,2H3,(H,30,34)(H,31,35);19H,1,9-17H2,2-8H3,(H,26,30)(H,27,31);11H,7-10H2,1-6H3,(H,17,21)(H,18,22)(H,19,20);13H,1,3-11,16-17H2,2H3;1,3-6,9H2,2H3;1-4,10-11H,5H2;1-4H,(H,8,9);2H,1H3;1H4;2*1H/q;;;;;;;;;;;-2/p+2.
What are the key properties of CID 159138739?
CID 159138739 has a molecular weight of 2905.25 g/mol, XLogP of 19.71, 80 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159138739 is sourced from PubChem (CID 159138739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).