About CID 159504349
CID 159504349 (PubChem CID 159504349) has the molecular formula C90H68BBrCl3F13N8O16P3S3
and a molecular weight of 2150.75 g/mol.
Molecular Properties
| Compound Name | CID 159504349 |
|---|
| PubChem CID | 159504349 |
|---|
| Molecular Formula | C90H68BBrCl3F13N8O16P3S3 |
|---|
| Molecular Weight | 2150.75 g/mol |
|---|
| Exact Mass | 2147.13 |
|---|
| IUPAC Name | — |
|---|
| SMILES | COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Cc5cccnn5)ccc43)cc2F)ccc1Cl.COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Oc5c(F)c(F)c(F)c(F)c5F)ccc43)cc2F)ccc1Cl.COc1cc(O[B]O)ccc1Cl.Cc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1cccnn1.P.P.P |
|---|
| InChI | InChI=1S/C29H16ClF6NO5S.C28H21ClFN3O4S.C22H10BrF6NO4S.C7H7BClO3.C4H5N3.3H3P/c1-13-9-17(14-3-6-18(30)22(11-14)41-2)19(31)12-21(13)37-20-7-5-16(10-15(20)4-8-23(37)38)43(39,40)42-29-27(35)25(33)24(32)26(34)28(29)36;1-17-12-22(18-5-8-23(29)27(14-18)37-2)24(30)15-26(17)33-25-9-7-21(13-19(25)6-10-28(33)34)38(35,36)16-20-4-3-11-31-32-20;1-9-6-12(23)13(24)8-15(9)30-14-4-3-11(7-10(14)2-5-16(30)31)35(32,33)34-22-20(28)18(26)17(25)19(27)21(22)29;1-11-7-4-5(12-8-10)2-3-6(7)9;5-4-2-1-3-6-7-4;;;/h3-12H,1-2H3;3-15H,16H2,1-2H3;2-8H,1H3;2-4,10H,1H3;1-3H,(H2,5,7);3*1H3 |
|---|
| InChIKey | KLPYGWSVRMYRSV-UHFFFAOYSA-N |
|---|
| XLogP | 19.91 |
|---|
| TPSA | 321.61 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 24 |
|---|
| Rotatable Bonds | 19 |
|---|
| Heavy Atoms | 138 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2150.75 |
| LogP ≤ 5 | 19.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
|---|
Analyze CID 159504349 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 159504349?
The IUPAC name of CID 159504349 (CID 159504349) is not available.
What is the SMILES notation for CID 159504349?
The canonical SMILES for CID 159504349 is COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Cc5cccnn5)ccc43)cc2F)ccc1Cl.COc1cc(-c2cc(C)c(-n3c(=O)ccc4cc(S(=O)(=O)Oc5c(F)c(F)c(F)c(F)c5F)ccc43)cc2F)ccc1Cl.COc1cc(O[B]O)ccc1Cl.Cc1cc(Br)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc21.Nc1cccnn1.P.P.P.
What is the InChIKey of CID 159504349?
The InChIKey is KLPYGWSVRMYRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16ClF6NO5S.C28H21ClFN3O4S.C22H10BrF6NO4S.C7H7BClO3.C4H5N3.3H3P/c1-13-9-17(14-3-6-18(30)22(11-14)41-2)19(31)12-21(13)37-20-7-5-16(10-15(20)4-8-23(37)38)43(39,40)42-29-27(35)25(33)24(32)26(34)28(29)36;1-17-12-22(18-5-8-23(29)27(14-18)37-2)24(30)15-26(17)33-25-9-7-21(13-19(25)6-10-28(33)34)38(35,36)16-20-4-3-11-31-32-20;1-9-6-12(23)13(24)8-15(9)30-14-4-3-11(7-10(14)2-5-16(30)31)35(32,33)34-22-20(28)18(26)17(25)19(27)21(22)29;1-11-7-4-5(12-8-10)2-3-6(7)9;5-4-2-1-3-6-7-4;;;/h3-12H,1-2H3;3-15H,16H2,1-2H3;2-8H,1H3;2-4,10H,1H3;1-3H,(H2,5,7);3*1H3.
What are the key properties of CID 159504349?
CID 159504349 has a molecular weight of 2150.75 g/mol, XLogP of 19.91, 19 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159504349 is sourced from PubChem (CID 159504349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).