About CID 157072277
CID 157072277 (PubChem CID 157072277) has the molecular formula C122H106N14Pt4S4
and a molecular weight of 2676.87 g/mol.
Molecular Properties
| Compound Name | CID 157072277 |
|---|
| PubChem CID | 157072277 |
|---|
| Molecular Formula | C122H106N14Pt4S4 |
|---|
| Molecular Weight | 2676.87 g/mol |
|---|
| Exact Mass | 2674.62 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC1(C)c2[c-]c(ccc2)-c2nc(cn2-c2ccccc2)C(C)(C)c2[c-]c(ccc2)-c2nc1cn2-c1ccccc1.CC1(C)c2[c-]c(ccc2)-c2nc(cs2)C(C)(C)c2[c-]c(ccc2)-c2nc1cs2.CC1(C)c2cccc(c2[S-])-c2cn(-c3ccccc3)c(n2)C(C)(C)c2cccc(c2[S-])-c2cn(-c3ccccc3)c1n2.Cn1cc2nc1-c1[c-]c(ccc1)C(C)(C)c1cn(C)c(n1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
|---|
| InChI | InChI=1S/C36H32N4S2.C36H30N4.C26H26N4.C24H20N2S2.4Pt/c1-35(2)27-19-11-17-25(31(27)41)30-22-40(24-15-9-6-10-16-24)34(38-30)36(3,4)28-20-12-18-26(32(28)42)29-21-39(33(35)37-29)23-13-7-5-8-14-23;1-35(2)27-15-11-13-25(21-27)34-38-32(24-40(34)30-19-9-6-10-20-30)36(3,4)28-16-12-14-26(22-28)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-25(2)19-11-7-9-17(13-19)24-28-22(16-30(24)6)26(3,4)20-12-8-10-18(14-20)23-27-21(25)15-29(23)5;1-23(2)17-9-5-7-15(11-17)22-26-20(14-28-22)24(3,4)18-10-6-8-16(12-18)21-25-19(23)13-27-21;;;;/h5-22,41-42H,1-4H3;5-20,23-24H,1-4H3;7-12,15-16H,1-6H3;5-10,13-14H,1-4H3;;;;/q;3*-2;4*+2/p-2 |
|---|
| InChIKey | XLJBQXGEQRFXGU-UHFFFAOYSA-L |
|---|
| XLogP | 27.67 |
|---|
| TPSA | 132.70 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 18 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 144 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2676.87 |
| LogP ≤ 5 | 27.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
|---|
Analyze CID 157072277 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 157072277?
The IUPAC name of CID 157072277 (CID 157072277) is not available.
What is the SMILES notation for CID 157072277?
The canonical SMILES for CID 157072277 is CC1(C)c2[c-]c(ccc2)-c2nc(cn2-c2ccccc2)C(C)(C)c2[c-]c(ccc2)-c2nc1cn2-c1ccccc1.CC1(C)c2[c-]c(ccc2)-c2nc(cs2)C(C)(C)c2[c-]c(ccc2)-c2nc1cs2.CC1(C)c2cccc(c2[S-])-c2cn(-c3ccccc3)c(n2)C(C)(C)c2cccc(c2[S-])-c2cn(-c3ccccc3)c1n2.Cn1cc2nc1-c1[c-]c(ccc1)C(C)(C)c1cn(C)c(n1)-c1[c-]c(ccc1)C2(C)C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 157072277?
The InChIKey is XLJBQXGEQRFXGU-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H32N4S2.C36H30N4.C26H26N4.C24H20N2S2.4Pt/c1-35(2)27-19-11-17-25(31(27)41)30-22-40(24-15-9-6-10-16-24)34(38-30)36(3,4)28-20-12-18-26(32(28)42)29-21-39(33(35)37-29)23-13-7-5-8-14-23;1-35(2)27-15-11-13-25(21-27)34-38-32(24-40(34)30-19-9-6-10-20-30)36(3,4)28-16-12-14-26(22-28)33-37-31(35)23-39(33)29-17-7-5-8-18-29;1-25(2)19-11-7-9-17(13-19)24-28-22(16-30(24)6)26(3,4)20-12-8-10-18(14-20)23-27-21(25)15-29(23)5;1-23(2)17-9-5-7-15(11-17)22-26-20(14-28-22)24(3,4)18-10-6-8-16(12-18)21-25-19(23)13-27-21;;;;/h5-22,41-42H,1-4H3;5-20,23-24H,1-4H3;7-12,15-16H,1-6H3;5-10,13-14H,1-4H3;;;;/q;3*-2;4*+2/p-2.
What are the key properties of CID 157072277?
CID 157072277 has a molecular weight of 2676.87 g/mol, XLogP of 27.67, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157072277 is sourced from PubChem (CID 157072277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).