CID 158164181

C146H219B3BrClN16O32P — CID 158164181

IUPAC—
SMILESC=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.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;2*1H/q;;;;;;;;;;-2/p+2
InChIKeyZAKLCDJWSLSREG-UHFFFAOYSA-P
MW2889.20 g/mol
LogP19.08
Rot. Bonds80

About CID 158164181

CID 158164181 (PubChem CID 158164181) has the molecular formula C146H219B3BrClN16O32P and a molecular weight of 2889.20 g/mol.

Molecular Properties

Compound NameCID 158164181
PubChem CID158164181
Molecular FormulaC146H219B3BrClN16O32P
Molecular Weight2889.20 g/mol
Exact Mass2886.49
IUPAC Name—
SMILESC=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.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;2*1H/q;;;;;;;;;;-2/p+2
InChIKeyZAKLCDJWSLSREG-UHFFFAOYSA-P
XLogP19.08
TPSA753.05 Ų
H-Bond Donors19
H-Bond Acceptors36
Rotatable Bonds80
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002889.20
LogP ≤ 519.08
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 158164181?
The IUPAC name of CID 158164181 (CID 158164181) is not available.
What is the SMILES notation for CID 158164181?
The canonical SMILES for CID 158164181 is 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 158164181?
The InChIKey is ZAKLCDJWSLSREG-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H47B2N4O8.C27H34N4O4.C25H44N2O6.C16H30N2O6.C15H28N2O2.C8H15NO.C7H8BBrO2.C6H5NO2.CH4O.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;2*1H/q;;;;;;;;;;-2/p+2.
What are the key properties of CID 158164181?
CID 158164181 has a molecular weight of 2889.20 g/mol, XLogP of 19.08, 80 rotatable bonds, 19 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158164181 is sourced from PubChem (CID 158164181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).