CID 155616525
C52H37N4OPtS-3 — CID 155616525
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C52H37N4OS.Pt/c1-52(2,3)36-28-29-53-49(30-36)56-43-21-11-10-18-41(43)42-26-24-37(31-45(42)56)57-38-25-27-47-46(32-38)55-33-54(44-22-13-23-48(58-47)51(44)55)50-39(34-14-6-4-7-15-34)19-12-20-40(50)35-16-8-5-9-17-35;/h4-30,33H,1-3H3;/q-3;
InChIKeyZUYIUCZNAFYTFB-UHFFFAOYSA-N
MW961.04 g/mol
LogP14.07
Rot. Bonds6
About CID 155616525
CID 155616525 (PubChem CID 155616525) has the molecular formula C52H37N4OPtS-3 and a molecular weight of 961.04 g/mol.
Molecular Properties
| Compound Name | CID 155616525 |
|---|---|
| PubChem CID | 155616525 |
| Molecular Formula | C52H37N4OPtS-3 |
| Molecular Weight | 961.04 g/mol |
| Exact Mass | 960.24 |
| IUPAC Name | — |
| SMILES | CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3ccccc32)c1.[Pt] |
| InChI | InChI=1S/C52H37N4OS.Pt/c1-52(2,3)36-28-29-53-49(30-36)56-43-21-11-10-18-41(43)42-26-24-37(31-45(42)56)57-38-25-27-47-46(32-38)55-33-54(44-22-13-23-48(58-47)51(44)55)50-39(34-14-6-4-7-15-34)19-12-20-40(50)35-16-8-5-9-17-35;/h4-30,33H,1-3H3;/q-3; |
| InChIKey | ZUYIUCZNAFYTFB-UHFFFAOYSA-N |
| XLogP | 14.07 |
| TPSA | 33.53 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 59 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 961.04 |
| LogP ≤ 5 | 14.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of CID 155616525?
The IUPAC name of CID 155616525 (CID 155616525) is not available.
What is the SMILES notation for CID 155616525?
The canonical SMILES for CID 155616525 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 155616525?
The InChIKey is ZUYIUCZNAFYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N4OS.Pt/c1-52(2,3)36-28-29-53-49(30-36)56-43-21-11-10-18-41(43)42-26-24-37(31-45(42)56)57-38-25-27-47-46(32-38)55-33-54(44-22-13-23-48(58-47)51(44)55)50-39(34-14-6-4-7-15-34)19-12-20-40(50)35-16-8-5-9-17-35;/h4-30,33H,1-3H3;/q-3;.
What are the key properties of CID 155616525?
CID 155616525 has a molecular weight of 961.04 g/mol, XLogP of 14.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616525 is sourced from PubChem (CID 155616525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 155616525 — identifiers, structure, computed properties (public domain)
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