CID 157326432

C117H149B2Br2Cl5F2N19O10S5 — CID 157326432

IUPAC—
SMILESC.C.C.C.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(F)nc12.CCc1cccc(N)n1.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(F)ncc2c1.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.CCc1nc(N)ccc1Br.CCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1Br.CN(C)C1CCC(N)CC1.O=S(=O)(Cl)c1ccccc1Cl.[B]=NS
InChIInChI=1S/C32H38ClN5O2S.C24H21ClFN3O2S.C16H20BFN2O2.C13H12BrClN2O2S.C8H18N2.C7H9BrN2.C7H10N2.C6H4Cl2O2S.4CH4.BHNS/c1-5-21-17-22(18-23-19-34-32(37-31(21)23)36-24-11-14-26(15-12-24)38(3)4)27-16-13-25(35-29(27)6-2)20-41(39,40)30-10-8-7-9-28(30)33;1-3-15-11-16(12-17-13-27-24(26)29-23(15)17)19-10-9-18(28-21(19)4-2)14-32(30,31)22-8-6-5-7-20(22)25;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-2-11-9(14)7-8-13(16-11)17-20(18,19)12-6-4-3-5-10(12)15;1-10(2)8-5-3-7(9)4-6-8;1-2-6-5(8)3-4-7(9)10-6;1-2-6-4-3-5-7(8)9-6;7-5-3-1-2-4-6(5)11(8,9)10;;;;;1-2-3/h7-10,13,16-19,24,26H,5-6,11-12,14-15,20H2,1-4H3,(H,34,36,37);5-13H,3-4,14H2,1-2H3;7-9H,6H2,1-5H3;3-8H,2H2,1H3,(H,16,17);7-8H,3-6,9H2,1-2H3;3-4H,2H2,1H3,(H2,9,10);3-5H,2H2,1H3,(H2,8,9);1-4H;4*1H4;3H
InChIKeyXPOGEJNPXDNUOW-UHFFFAOYSA-N
MW2538.63 g/mol
LogP27.83
Rot. Bonds25

About CID 157326432

CID 157326432 (PubChem CID 157326432) has the molecular formula C117H149B2Br2Cl5F2N19O10S5 and a molecular weight of 2538.63 g/mol.

Molecular Properties

Compound NameCID 157326432
PubChem CID157326432
Molecular FormulaC117H149B2Br2Cl5F2N19O10S5
Molecular Weight2538.63 g/mol
Exact Mass2532.73
IUPAC Name—
SMILESC.C.C.C.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(F)nc12.CCc1cccc(N)n1.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(F)ncc2c1.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.CCc1nc(N)ccc1Br.CCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1Br.CN(C)C1CCC(N)CC1.O=S(=O)(Cl)c1ccccc1Cl.[B]=NS
InChIInChI=1S/C32H38ClN5O2S.C24H21ClFN3O2S.C16H20BFN2O2.C13H12BrClN2O2S.C8H18N2.C7H9BrN2.C7H10N2.C6H4Cl2O2S.4CH4.BHNS/c1-5-21-17-22(18-23-19-34-32(37-31(21)23)36-24-11-14-26(15-12-24)38(3)4)27-16-13-25(35-29(27)6-2)20-41(39,40)30-10-8-7-9-28(30)33;1-3-15-11-16(12-17-13-27-24(26)29-23(15)17)19-10-9-18(28-21(19)4-2)14-32(30,31)22-8-6-5-7-20(22)25;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-2-11-9(14)7-8-13(16-11)17-20(18,19)12-6-4-3-5-10(12)15;1-10(2)8-5-3-7(9)4-6-8;1-2-6-5(8)3-4-7(9)10-6;1-2-6-4-3-5-7(8)9-6;7-5-3-1-2-4-6(5)11(8,9)10;;;;;1-2-3/h7-10,13,16-19,24,26H,5-6,11-12,14-15,20H2,1-4H3,(H,34,36,37);5-13H,3-4,14H2,1-2H3;7-9H,6H2,1-5H3;3-8H,2H2,1H3,(H,16,17);7-8H,3-6,9H2,1-2H3;3-4H,2H2,1H3,(H2,9,10);3-5H,2H2,1H3,(H2,8,9);1-4H;4*1H4;3H
InChIKeyXPOGEJNPXDNUOW-UHFFFAOYSA-N
XLogP27.83
TPSA417.77 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002538.63
LogP ≤ 527.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze CID 157326432 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 157326432?
The IUPAC name of CID 157326432 (CID 157326432) is not available.
What is the SMILES notation for CID 157326432?
The canonical SMILES for CID 157326432 is C.C.C.C.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(F)nc12.CCc1cccc(N)n1.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(F)ncc2c1.CCc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(CC)c2nc(NC3CCC(N(C)C)CC3)ncc2c1.CCc1nc(N)ccc1Br.CCc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1Br.CN(C)C1CCC(N)CC1.O=S(=O)(Cl)c1ccccc1Cl.[B]=NS.
What is the InChIKey of CID 157326432?
The InChIKey is XPOGEJNPXDNUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O2S.C24H21ClFN3O2S.C16H20BFN2O2.C13H12BrClN2O2S.C8H18N2.C7H9BrN2.C7H10N2.C6H4Cl2O2S.4CH4.BHNS/c1-5-21-17-22(18-23-19-34-32(37-31(21)23)36-24-11-14-26(15-12-24)38(3)4)27-16-13-25(35-29(27)6-2)20-41(39,40)30-10-8-7-9-28(30)33;1-3-15-11-16(12-17-13-27-24(26)29-23(15)17)19-10-9-18(28-21(19)4-2)14-32(30,31)22-8-6-5-7-20(22)25;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-2-11-9(14)7-8-13(16-11)17-20(18,19)12-6-4-3-5-10(12)15;1-10(2)8-5-3-7(9)4-6-8;1-2-6-5(8)3-4-7(9)10-6;1-2-6-4-3-5-7(8)9-6;7-5-3-1-2-4-6(5)11(8,9)10;;;;;1-2-3/h7-10,13,16-19,24,26H,5-6,11-12,14-15,20H2,1-4H3,(H,34,36,37);5-13H,3-4,14H2,1-2H3;7-9H,6H2,1-5H3;3-8H,2H2,1H3,(H,16,17);7-8H,3-6,9H2,1-2H3;3-4H,2H2,1H3,(H2,9,10);3-5H,2H2,1H3,(H2,8,9);1-4H;4*1H4;3H.
What are the key properties of CID 157326432?
CID 157326432 has a molecular weight of 2538.63 g/mol, XLogP of 27.83, 25 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157326432 is sourced from PubChem (CID 157326432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).