CID 167615834

C58H70B3BrF6N6O10S2 — CID 167615834

IUPAC—
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.[B][B]
InChIInChI=1S/C26H27BF3N3O4S.C20H15BrF3N3O2S.2C6H14O2.B2/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;2*1-5(2,7)6(3,4)8;1-2/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);4-9,11H,2-3H2,1H3,(H,25,26,27);2*7-8H,1-4H3;
InChIKeyHROVJLHZOURLLD-UHFFFAOYSA-N
MW1301.69 g/mol
LogP12.62
Rot. Bonds13

About CID 167615834

CID 167615834 (PubChem CID 167615834) has the molecular formula C58H70B3BrF6N6O10S2 and a molecular weight of 1301.69 g/mol.

Molecular Properties

Compound NameCID 167615834
PubChem CID167615834
Molecular FormulaC58H70B3BrF6N6O10S2
Molecular Weight1301.69 g/mol
Exact Mass1300.40
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.[B][B]
InChIInChI=1S/C26H27BF3N3O4S.C20H15BrF3N3O2S.2C6H14O2.B2/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;2*1-5(2,7)6(3,4)8;1-2/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);4-9,11H,2-3H2,1H3,(H,25,26,27);2*7-8H,1-4H3;
InChIKeyHROVJLHZOURLLD-UHFFFAOYSA-N
XLogP12.62
TPSA227.60 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001301.69
LogP ≤ 512.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze CID 167615834 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 167615834?
The IUPAC name of CID 167615834 (CID 167615834) is not available.
What is the SMILES notation for CID 167615834?
The canonical SMILES for CID 167615834 is CC(C)(O)C(C)(C)O.CC(C)(O)C(C)(C)O.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C2CC2)s1.COC(=O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Br)cc2)c(C2CC2)s1.[B][B].
What is the InChIKey of CID 167615834?
The InChIKey is HROVJLHZOURLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF3N3O4S.C20H15BrF3N3O2S.2C6H14O2.B2/c1-24(2)25(3,4)37-27(36-24)17-10-8-14(9-11-17)19-20(15-6-7-15)38-23(32-19)33-21-18(22(34)35-5)12-16(13-31-21)26(28,29)30;1-29-18(28)14-8-12(20(22,23)24)9-25-17(14)27-19-26-15(16(30-19)11-2-3-11)10-4-6-13(21)7-5-10;2*1-5(2,7)6(3,4)8;1-2/h8-13,15H,6-7H2,1-5H3,(H,31,32,33);4-9,11H,2-3H2,1H3,(H,25,26,27);2*7-8H,1-4H3;.
What are the key properties of CID 167615834?
CID 167615834 has a molecular weight of 1301.69 g/mol, XLogP of 12.62, 13 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167615834 is sourced from PubChem (CID 167615834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).