CID 164986436

C115H141B2Br7ClF4N19NaO25S2 — CID 164986436

IUPAC—
SMILESC.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.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/C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C2HF3O.CH3O.CH4.BHNS.Na/c1-18(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;3-2(4,5)1-6;1-2;;1-2-3;/h6-11H,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);1H;1H3;1H4;3H;/q;;;;;;;;;-1;;;+1
InChIKeyARYRQHIRVVXJAA-UHFFFAOYSA-N
MW2969.02 g/mol
LogP25.75
Rot. Bonds15

About CID 164986436

CID 164986436 (PubChem CID 164986436) has the molecular formula C115H141B2Br7ClF4N19NaO25S2 and a molecular weight of 2969.02 g/mol.

Molecular Properties

Compound NameCID 164986436
PubChem CID164986436
Molecular FormulaC115H141B2Br7ClF4N19NaO25S2
Molecular Weight2969.02 g/mol
Exact Mass2960.38
IUPAC Name—
SMILESC.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.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/C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C2HF3O.CH3O.CH4.BHNS.Na/c1-18(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;3-2(4,5)1-6;1-2;;1-2-3;/h6-11H,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);1H;1H3;1H4;3H;/q;;;;;;;;;-1;;;+1
InChIKeyARYRQHIRVVXJAA-UHFFFAOYSA-N
XLogP25.75
TPSA573.46 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds15
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002969.02
LogP ≤ 525.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

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'}

Analyze CID 164986436 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 164986436?
The IUPAC name of CID 164986436 (CID 164986436) is not available.
What is the SMILES notation for CID 164986436?
The canonical SMILES for CID 164986436 is 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.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 164986436?
The InChIKey is ARYRQHIRVVXJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BClNO5S.C19H23Br2N3O4.C19H24BrN3O4.C15H18BrN3O3.C10H8BrFN2O.C10H10BrN3O.C10H18O5.C9H8BrN3.C2HF3O.CH3O.CH4.BHNS.Na/c1-18(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;3-2(4,5)1-6;1-2;;1-2-3;/h6-11H,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);1H;1H3;1H4;3H;/q;;;;;;;;;-1;;;+1.
What are the key properties of CID 164986436?
CID 164986436 has a molecular weight of 2969.02 g/mol, XLogP of 25.75, 15 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164986436 is sourced from PubChem (CID 164986436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).