CID 156655363
C30H21IrNO5P- — CID 156655363
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC—
SMILESCC(=O)/C=C(/C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir]
InChIInChI=1S/C25H13NO3P.C5H8O2.Ir/c27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyVBDNUFKVCILJCW-LWFKIUJUSA-N
MW698.69 g/mol
LogP6.07
Rot. Bonds1
About CID 156655363
CID 156655363 (PubChem CID 156655363) has the molecular formula C30H21IrNO5P- and a molecular weight of 698.69 g/mol.
Molecular Properties
| Compound Name | CID 156655363 |
|---|---|
| PubChem CID | 156655363 |
| Molecular Formula | C30H21IrNO5P- |
| Molecular Weight | 698.69 g/mol |
| Exact Mass | 699.08 |
| IUPAC Name | — |
| SMILES | CC(=O)/C=C(/C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir] |
| InChI | InChI=1S/C25H13NO3P.C5H8O2.Ir/c27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-; |
| InChIKey | VBDNUFKVCILJCW-LWFKIUJUSA-N |
| XLogP | 6.07 |
| TPSA | 85.72 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 1 |
| Heavy Atoms | 38 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 698.69 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of CID 156655363?
The IUPAC name of CID 156655363 (CID 156655363) is not available.
What is the SMILES notation for CID 156655363?
The canonical SMILES for CID 156655363 is CC(=O)/C=C(/C)O.O=P12c3ccccc3Oc3[c-]c4c(ccc5cccnc54)c(c31)Oc1ccccc12.[Ir].
What is the InChIKey of CID 156655363?
The InChIKey is VBDNUFKVCILJCW-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H13NO3P.C5H8O2.Ir/c27-30-21-9-3-1-7-18(21)28-20-14-17-16(12-11-15-6-5-13-26-23(15)17)24(25(20)30)29-19-8-2-4-10-22(19)30;1-4(6)3-5(2)7;/h1-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 156655363?
CID 156655363 has a molecular weight of 698.69 g/mol, XLogP of 6.07, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655363 is sourced from PubChem (CID 156655363), 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 156655363 — identifiers, structure, computed properties (public domain)
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