CID 155616502
C35H27N4OPtS-3 — CID 155616502
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3Sc3cccc1c32.[Pt]
InChIInChI=1S/C35H27N4OS.Pt/c1-35(2,3)22-16-17-36-33(18-22)39-27-9-6-5-8-25(27)26-14-12-23(19-29(26)39)40-24-13-15-31-30(20-24)38-21-37(4)28-10-7-11-32(41-31)34(28)38;/h5-18,21H,1-4H3;/q-3;
InChIKeyVQLPBXUYEYLAEK-UHFFFAOYSA-N
MW746.77 g/mol
LogP9.04
Rot. Bonds3
About CID 155616502
CID 155616502 (PubChem CID 155616502) has the molecular formula C35H27N4OPtS-3 and a molecular weight of 746.77 g/mol.
Molecular Properties
| Compound Name | CID 155616502 |
|---|---|
| PubChem CID | 155616502 |
| Molecular Formula | C35H27N4OPtS-3 |
| Molecular Weight | 746.77 g/mol |
| Exact Mass | 746.16 |
| IUPAC Name | — |
| SMILES | CN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3Sc3cccc1c32.[Pt] |
| InChI | InChI=1S/C35H27N4OS.Pt/c1-35(2,3)22-16-17-36-33(18-22)39-27-9-6-5-8-25(27)26-14-12-23(19-29(26)39)40-24-13-15-31-30(20-24)38-21-37(4)28-10-7-11-32(41-31)34(28)38;/h5-18,21H,1-4H3;/q-3; |
| InChIKey | VQLPBXUYEYLAEK-UHFFFAOYSA-N |
| XLogP | 9.04 |
| TPSA | 33.53 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Heavy Atoms | 42 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 746.77 |
| LogP ≤ 5 | 9.04 |
| 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 155616502?
The IUPAC name of CID 155616502 (CID 155616502) is not available.
What is the SMILES notation for CID 155616502?
The canonical SMILES for CID 155616502 is CN1[CH-]N2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3Sc3cccc1c32.[Pt].
What is the InChIKey of CID 155616502?
The InChIKey is VQLPBXUYEYLAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N4OS.Pt/c1-35(2,3)22-16-17-36-33(18-22)39-27-9-6-5-8-25(27)26-14-12-23(19-29(26)39)40-24-13-15-31-30(20-24)38-21-37(4)28-10-7-11-32(41-31)34(28)38;/h5-18,21H,1-4H3;/q-3;.
What are the key properties of CID 155616502?
CID 155616502 has a molecular weight of 746.77 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616502 is sourced from PubChem (CID 155616502), 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 155616502 — identifiers, structure, computed properties (public domain)
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