CID 58943925
C28H35IrN4- — CID 58943925
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCC1CCCC(C)C1c1cnc2n1c1ccc[c-]c1c1ncc(C3C(C)CCCC3C)n12.[Ir]
InChIInChI=1S/C28H35N4.Ir/c1-17-9-7-10-18(2)25(17)23-16-30-28-31(23)22-14-6-5-13-21(22)27-29-15-24(32(27)28)26-19(3)11-8-12-20(26)4;/h5-6,14-20,25-26H,7-12H2,1-4H3;/q-1;
InChIKeyMYWGKAHVFDVDNQ-UHFFFAOYSA-N
MW619.83 g/mol
LogP7.01
Rot. Bonds2
About CID 58943925
CID 58943925 (PubChem CID 58943925) has the molecular formula C28H35IrN4- and a molecular weight of 619.83 g/mol.
Molecular Properties
| Compound Name | CID 58943925 |
|---|---|
| PubChem CID | 58943925 |
| Molecular Formula | C28H35IrN4- |
| Molecular Weight | 619.83 g/mol |
| Exact Mass | 620.25 |
| IUPAC Name | — |
| SMILES | CC1CCCC(C)C1c1cnc2n1c1ccc[c-]c1c1ncc(C3C(C)CCCC3C)n12.[Ir] |
| InChI | InChI=1S/C28H35N4.Ir/c1-17-9-7-10-18(2)25(17)23-16-30-28-31(23)22-14-6-5-13-21(22)27-29-15-24(32(27)28)26-19(3)11-8-12-20(26)4;/h5-6,14-20,25-26H,7-12H2,1-4H3;/q-1; |
| InChIKey | MYWGKAHVFDVDNQ-UHFFFAOYSA-N |
| XLogP | 7.01 |
| TPSA | 34.60 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Heavy Atoms | 33 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 619.83 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of CID 58943925?
The IUPAC name of CID 58943925 (CID 58943925) is not available.
What is the SMILES notation for CID 58943925?
The canonical SMILES for CID 58943925 is CC1CCCC(C)C1c1cnc2n1c1ccc[c-]c1c1ncc(C3C(C)CCCC3C)n12.[Ir].
What is the InChIKey of CID 58943925?
The InChIKey is MYWGKAHVFDVDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4.Ir/c1-17-9-7-10-18(2)25(17)23-16-30-28-31(23)22-14-6-5-13-21(22)27-29-15-24(32(27)28)26-19(3)11-8-12-20(26)4;/h5-6,14-20,25-26H,7-12H2,1-4H3;/q-1;.
What are the key properties of CID 58943925?
CID 58943925 has a molecular weight of 619.83 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58943925 is sourced from PubChem (CID 58943925), 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 58943925 — identifiers, structure, computed properties (public domain)
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