CID 160609352

C100H99AlB3Br6Cl2N17O21S2 — CID 160609352

IUPAC—
SMILESBrc1cccc(-c2nncn2C2CC2)n1.COC(=O)c1cc(Br)c(OC)cc1C.COC(=O)c1cc(Br)c(OC)cc1CBr.COc1cc(C)c(C(=O)O)cc1Br.COc1cc2c(cc1-c1cccnc1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.COc1cc2c(cc1-c1cccnc1)C(=O)NC2.COc1cc2c(cc1Br)C(=O)NC2.COc1ccc(C(=O)O)c(C)c1.N.N=[Al].O=S(Cl)Cl.OB(O)c1cccnc1.[B]SN=[B]
InChIInChI=1S/C24H20N6O2.C14H12N2O2.C10H10Br2O3.C10H9BrN4.C10H11BrO3.C9H8BrNO2.C9H9BrO3.C9H10O3.C5H6BNO2.Al.B2NS.Cl2OS.H3N.HN/c1-32-21-10-16-13-29(24(31)19(16)11-18(21)15-4-3-9-25-12-15)22-6-2-5-20(27-22)23-28-26-14-30(23)17-7-8-17;1-18-13-5-10-8-16-14(17)12(10)6-11(13)9-3-2-4-15-7-9;1-14-9-3-6(5-11)7(4-8(9)12)10(13)15-2;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-6-4-9(13-2)8(11)5-7(6)10(12)14-3;1-13-8-2-5-4-11-9(12)6(5)3-7(8)10;1-5-3-8(13-2)7(10)4-6(5)9(11)12;1-6-5-7(12-2)3-4-8(6)9(10)11;8-6(9)5-2-1-3-7-4-5;;1-3-4-2;1-4(2)3;;/h2-6,9-12,14,17H,7-8,13H2,1H3;2-7H,8H2,1H3,(H,16,17);3-4H,5H2,1-2H3;1-3,6-7H,4-5H2;4-5H,1-3H3;2-3H,4H2,1H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);1-4,8-9H;;;;1H3;1H
InChIKeyHCYLNUBJNQEWQD-UHFFFAOYSA-N
MW2548.87 g/mol
LogP19.86
Rot. Bonds21

About CID 160609352

CID 160609352 (PubChem CID 160609352) has the molecular formula C100H99AlB3Br6Cl2N17O21S2 and a molecular weight of 2548.87 g/mol.

Molecular Properties

Compound NameCID 160609352
PubChem CID160609352
Molecular FormulaC100H99AlB3Br6Cl2N17O21S2
Molecular Weight2548.87 g/mol
Exact Mass2541.12
IUPAC Name—
SMILESBrc1cccc(-c2nncn2C2CC2)n1.COC(=O)c1cc(Br)c(OC)cc1C.COC(=O)c1cc(Br)c(OC)cc1CBr.COc1cc(C)c(C(=O)O)cc1Br.COc1cc2c(cc1-c1cccnc1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.COc1cc2c(cc1-c1cccnc1)C(=O)NC2.COc1cc2c(cc1Br)C(=O)NC2.COc1ccc(C(=O)O)c(C)c1.N.N=[Al].O=S(Cl)Cl.OB(O)c1cccnc1.[B]SN=[B]
InChIInChI=1S/C24H20N6O2.C14H12N2O2.C10H10Br2O3.C10H9BrN4.C10H11BrO3.C9H8BrNO2.C9H9BrO3.C9H10O3.C5H6BNO2.Al.B2NS.Cl2OS.H3N.HN/c1-32-21-10-16-13-29(24(31)19(16)11-18(21)15-4-3-9-25-12-15)22-6-2-5-20(27-22)23-28-26-14-30(23)17-7-8-17;1-18-13-5-10-8-16-14(17)12(10)6-11(13)9-3-2-4-15-7-9;1-14-9-3-6(5-11)7(4-8(9)12)10(13)15-2;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-6-4-9(13-2)8(11)5-7(6)10(12)14-3;1-13-8-2-5-4-11-9(12)6(5)3-7(8)10;1-5-3-8(13-2)7(10)4-6(5)9(11)12;1-6-5-7(12-2)3-4-8(6)9(10)11;8-6(9)5-2-1-3-7-4-5;;1-3-4-2;1-4(2)3;;/h2-6,9-12,14,17H,7-8,13H2,1H3;2-7H,8H2,1H3,(H,16,17);3-4H,5H2,1-2H3;1-3,6-7H,4-5H2;4-5H,1-3H3;2-3H,4H2,1H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);1-4,8-9H;;;;1H3;1H
InChIKeyHCYLNUBJNQEWQD-UHFFFAOYSA-N
XLogP19.86
TPSA524.93 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002548.87
LogP ≤ 519.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze CID 160609352 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 160609352?
The IUPAC name of CID 160609352 (CID 160609352) is not available.
What is the SMILES notation for CID 160609352?
The canonical SMILES for CID 160609352 is Brc1cccc(-c2nncn2C2CC2)n1.COC(=O)c1cc(Br)c(OC)cc1C.COC(=O)c1cc(Br)c(OC)cc1CBr.COc1cc(C)c(C(=O)O)cc1Br.COc1cc2c(cc1-c1cccnc1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.COc1cc2c(cc1-c1cccnc1)C(=O)NC2.COc1cc2c(cc1Br)C(=O)NC2.COc1ccc(C(=O)O)c(C)c1.N.N=[Al].O=S(Cl)Cl.OB(O)c1cccnc1.[B]SN=[B].
What is the InChIKey of CID 160609352?
The InChIKey is HCYLNUBJNQEWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O2.C14H12N2O2.C10H10Br2O3.C10H9BrN4.C10H11BrO3.C9H8BrNO2.C9H9BrO3.C9H10O3.C5H6BNO2.Al.B2NS.Cl2OS.H3N.HN/c1-32-21-10-16-13-29(24(31)19(16)11-18(21)15-4-3-9-25-12-15)22-6-2-5-20(27-22)23-28-26-14-30(23)17-7-8-17;1-18-13-5-10-8-16-14(17)12(10)6-11(13)9-3-2-4-15-7-9;1-14-9-3-6(5-11)7(4-8(9)12)10(13)15-2;11-9-3-1-2-8(13-9)10-14-12-6-15(10)7-4-5-7;1-6-4-9(13-2)8(11)5-7(6)10(12)14-3;1-13-8-2-5-4-11-9(12)6(5)3-7(8)10;1-5-3-8(13-2)7(10)4-6(5)9(11)12;1-6-5-7(12-2)3-4-8(6)9(10)11;8-6(9)5-2-1-3-7-4-5;;1-3-4-2;1-4(2)3;;/h2-6,9-12,14,17H,7-8,13H2,1H3;2-7H,8H2,1H3,(H,16,17);3-4H,5H2,1-2H3;1-3,6-7H,4-5H2;4-5H,1-3H3;2-3H,4H2,1H3,(H,11,12);3-4H,1-2H3,(H,11,12);3-5H,1-2H3,(H,10,11);1-4,8-9H;;;;1H3;1H.
What are the key properties of CID 160609352?
CID 160609352 has a molecular weight of 2548.87 g/mol, XLogP of 19.86, 21 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160609352 is sourced from PubChem (CID 160609352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).