CID 160904224

C184H242B2Br7Cl3F5N29NaO33S4 — CID 160904224

IUPAC—
SMILESC.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Br)cc(CBr)c2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C)C1CCC(N)CC1.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.COCc1cc(Br)cc2cnc(F)nc12.COCc1cc(Br)cc2cnc(N)nc12.COCc1cc(Br)cc2cnc(NC(=O)OC(C)(C)C)nc12.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.C[O-].Cc1cc(Br)cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.Cc1cc(Br)cc2cnc(N)nc12.O=CC(F)(F)F.[B]=NS.[Na+]
InChIInChI=1S/C31H36ClN5O4S.C23H19ClFN3O4S.C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C8H18N2.C2HF3O.CH3O.8CH4.BHNS.Na/c1-37(2)25-12-9-23(10-13-25)35-31-33-17-21-15-20(16-22(18-40-3)29(21)36-31)26-14-11-24(34-30(26)41-4)19-42(38,39)28-8-6-5-7-27(28)32;1-31-12-16-10-14(9-15-11-26-23(25)28-21(15)16)18-8-7-17(27-22(18)32-2)13-33(29,30)20-6-4-3-5-19(20)24;1-18(2)19(3,4)27-20(26-18)14-11-10-13(22-17(14)25-5)12-28(23,24)16-9-7-6-8-15(16)21;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-22-10-12-8-13(21)7-11(9-20)14(12)23-15;1-11-8-13(20)9-12-10-21-15(22-14(11)12)23(16(24)26-18(2,3)4)17(25)27-19(5,6)7;1-15(2,3)22-14(20)19-13-17-7-9-5-11(16)6-10(8-21-4)12(9)18-13;2*1-15-5-7-3-8(11)2-6-4-13-10(12)14-9(6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-10(2)8-5-3-7(9)4-6-8;3-2(4,5)1-6;1-2;;;;;;;;;1-2-3;/h5-8,11,14-17,23,25H,9-10,12-13,18-19H2,1-4H3,(H,33,35,36);3-11H,12-13H2,1-2H3;6-11H,12H2,1-5H3;7-8,10H,9H2,1-6H3;8-10H,1-7H3;5-7H,8H2,1-4H3,(H,17,18,19,20);2-4H,5H2,1H3;2-4H,5H2,1H3,(H2,12,13,14);1-6H3;2-4H,1H3,(H2,11,12,13);7-8H,3-6,9H2,1-2H3;1H;1H3;8*1H4;3H;/q;;;;;;;;;;;;-1;;;;;;;;;;+1
InChIKeyJPSYYRZZAMNHBD-UHFFFAOYSA-N
MW4321.69 g/mol
LogP41.39
Rot. Bonds33

About CID 160904224

CID 160904224 (PubChem CID 160904224) has the molecular formula C184H242B2Br7Cl3F5N29NaO33S4 and a molecular weight of 4321.69 g/mol.

Molecular Properties

Compound NameCID 160904224
PubChem CID160904224
Molecular FormulaC184H242B2Br7Cl3F5N29NaO33S4
Molecular Weight4321.69 g/mol
Exact Mass4311.04
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Br)cc(CBr)c2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C)C1CCC(N)CC1.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.COCc1cc(Br)cc2cnc(F)nc12.COCc1cc(Br)cc2cnc(N)nc12.COCc1cc(Br)cc2cnc(NC(=O)OC(C)(C)C)nc12.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.C[O-].Cc1cc(Br)cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.Cc1cc(Br)cc2cnc(N)nc12.O=CC(F)(F)F.[B]=NS.[Na+]
InChIInChI=1S/C31H36ClN5O4S.C23H19ClFN3O4S.C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C8H18N2.C2HF3O.CH3O.8CH4.BHNS.Na/c1-37(2)25-12-9-23(10-13-25)35-31-33-17-21-15-20(16-22(18-40-3)29(21)36-31)26-14-11-24(34-30(26)41-4)19-42(38,39)28-8-6-5-7-27(28)32;1-31-12-16-10-14(9-15-11-26-23(25)28-21(15)16)18-8-7-17(27-22(18)32-2)13-33(29,30)20-6-4-3-5-19(20)24;1-18(2)19(3,4)27-20(26-18)14-11-10-13(22-17(14)25-5)12-28(23,24)16-9-7-6-8-15(16)21;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-22-10-12-8-13(21)7-11(9-20)14(12)23-15;1-11-8-13(20)9-12-10-21-15(22-14(11)12)23(16(24)26-18(2,3)4)17(25)27-19(5,6)7;1-15(2,3)22-14(20)19-13-17-7-9-5-11(16)6-10(8-21-4)12(9)18-13;2*1-15-5-7-3-8(11)2-6-4-13-10(12)14-9(6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-10(2)8-5-3-7(9)4-6-8;3-2(4,5)1-6;1-2;;;;;;;;;1-2-3;/h5-8,11,14-17,23,25H,9-10,12-13,18-19H2,1-4H3,(H,33,35,36);3-11H,12-13H2,1-2H3;6-11H,12H2,1-5H3;7-8,10H,9H2,1-6H3;8-10H,1-7H3;5-7H,8H2,1-4H3,(H,17,18,19,20);2-4H,5H2,1H3;2-4H,5H2,1H3,(H2,12,13,14);1-6H3;2-4H,1H3,(H2,11,12,13);7-8H,3-6,9H2,1-2H3;1H;1H3;8*1H4;3H;/q;;;;;;;;;;;;-1;;;;;;;;;;+1
InChIKeyJPSYYRZZAMNHBD-UHFFFAOYSA-N
XLogP41.39
TPSA800.53 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds33
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004321.69
LogP ≤ 541.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160904224?
The IUPAC name of CID 160904224 (CID 160904224) is not available.
What is the SMILES notation for CID 160904224?
The canonical SMILES for CID 160904224 is C.C.C.C.C.C.C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2cc(Br)cc(CBr)c2n1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CN(C)C1CCC(N)CC1.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(F)nc12.COCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2OC)cc2cnc(NC3CCC(N(C)C)CC3)nc12.COCc1cc(Br)cc2cnc(F)nc12.COCc1cc(Br)cc2cnc(N)nc12.COCc1cc(Br)cc2cnc(NC(=O)OC(C)(C)C)nc12.COc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1B1OC(C)(C)C(C)(C)O1.C[O-].Cc1cc(Br)cc2cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc12.Cc1cc(Br)cc2cnc(N)nc12.O=CC(F)(F)F.[B]=NS.[Na+].
What is the InChIKey of CID 160904224?
The InChIKey is JPSYYRZZAMNHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4S.C23H19ClFN3O4S.C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C8H18N2.C2HF3O.CH3O.8CH4.BHNS.Na/c1-37(2)25-12-9-23(10-13-25)35-31-33-17-21-15-20(16-22(18-40-3)29(21)36-31)26-14-11-24(34-30(26)41-4)19-42(38,39)28-8-6-5-7-27(28)32;1-31-12-16-10-14(9-15-11-26-23(25)28-21(15)16)18-8-7-17(27-22(18)32-2)13-33(29,30)20-6-4-3-5-19(20)24;1-18(2)19(3,4)27-20(26-18)14-11-10-13(22-17(14)25-5)12-28(23,24)16-9-7-6-8-15(16)21;1-18(2,3)27-16(25)24(17(26)28-19(4,5)6)15-22-10-12-8-13(21)7-11(9-20)14(12)23-15;1-11-8-13(20)9-12-10-21-15(22-14(11)12)23(16(24)26-18(2,3)4)17(25)27-19(5,6)7;1-15(2,3)22-14(20)19-13-17-7-9-5-11(16)6-10(8-21-4)12(9)18-13;2*1-15-5-7-3-8(11)2-6-4-13-10(12)14-9(6)7;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-10(2)8-5-3-7(9)4-6-8;3-2(4,5)1-6;1-2;;;;;;;;;1-2-3;/h5-8,11,14-17,23,25H,9-10,12-13,18-19H2,1-4H3,(H,33,35,36);3-11H,12-13H2,1-2H3;6-11H,12H2,1-5H3;7-8,10H,9H2,1-6H3;8-10H,1-7H3;5-7H,8H2,1-4H3,(H,17,18,19,20);2-4H,5H2,1H3;2-4H,5H2,1H3,(H2,12,13,14);1-6H3;2-4H,1H3,(H2,11,12,13);7-8H,3-6,9H2,1-2H3;1H;1H3;8*1H4;3H;/q;;;;;;;;;;;;-1;;;;;;;;;;+1.
What are the key properties of CID 160904224?
CID 160904224 has a molecular weight of 4321.69 g/mol, XLogP of 41.39, 33 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160904224 is sourced from PubChem (CID 160904224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).