About CID 6394878
CID 6394878 (PubChem CID 6394878) has the molecular formula C88H224N15O18P8Re13Se16Zn2+3
and a molecular weight of 5843.47 g/mol.
Molecular Properties
| Compound Name | CID 6394878 |
|---|
| PubChem CID | 6394878 |
|---|
| Molecular Formula | C88H224N15O18P8Re13Se16Zn2+3 |
|---|
| Molecular Weight | 5843.47 g/mol |
|---|
| Exact Mass | 5864.44 |
|---|
| IUPAC Name | — |
|---|
| SMILES | C1=CC(C2CC[N-]CC2)=CC[N-]1.C1CC(C2CC[N-]CC2)CC[N-]1.C1CC(C2CC[N-]CC2)CC[N-]1.C1CC(C2CC[N-]CC2)CC[N-]1.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.O=[N+](O)O.O=[N+](O)O.O=[N+](O)O.O=[N+](O)O.O=[N+]([O-])O.O=[N+]([O-])O.[NH2-].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[Zn].[Zn] |
|---|
| InChI | InChI=1S/3C10H18N2.C10H14N2.8C6H15P.4H2NO3.2HNO3.H2N.13Re.16HSe.2Zn/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;8*1-4-7(5-2)6-3;6*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*9-10H,1-8H2;1-2,5,10H,3-4,6-8H2;8*4-6H2,1-3H3;4*(H2,2,3,4);2*(H,2,3,4);1H2;;;;;;;;;;;;;;16*1H;;/q4*-2;;;;;;;;;4*+1;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p+8 |
|---|
| InChIKey | QPIDMPUXBKKHHH-UHFFFAOYSA-V |
|---|
| XLogP | 16.12 |
|---|
| TPSA | 515.20 Ų |
|---|
| H-Bond Donors | 10 |
|---|
| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 28 |
|---|
| Heavy Atoms | 160 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 5843.47 |
| LogP ≤ 5 | 16.12 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 6394878?
The IUPAC name of CID 6394878 (CID 6394878) is not available.
What is the SMILES notation for CID 6394878?
The canonical SMILES for CID 6394878 is C1=CC(C2CC[N-]CC2)=CC[N-]1.C1CC(C2CC[N-]CC2)CC[N-]1.C1CC(C2CC[N-]CC2)CC[N-]1.C1CC(C2CC[N-]CC2)CC[N-]1.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.CC[PH+](CC)CC.O=[N+](O)O.O=[N+](O)O.O=[N+](O)O.O=[N+](O)O.O=[N+]([O-])O.O=[N+]([O-])O.[NH2-].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[Re].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[SeH].[Zn].[Zn].
What is the InChIKey of CID 6394878?
The InChIKey is QPIDMPUXBKKHHH-UHFFFAOYSA-V. The full InChI is InChI=1S/3C10H18N2.C10H14N2.8C6H15P.4H2NO3.2HNO3.H2N.13Re.16HSe.2Zn/c4*1-5-11-6-2-9(1)10-3-7-12-8-4-10;8*1-4-7(5-2)6-3;6*2-1(3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*9-10H,1-8H2;1-2,5,10H,3-4,6-8H2;8*4-6H2,1-3H3;4*(H2,2,3,4);2*(H,2,3,4);1H2;;;;;;;;;;;;;;16*1H;;/q4*-2;;;;;;;;;4*+1;;;-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p+8.
What are the key properties of CID 6394878?
CID 6394878 has a molecular weight of 5843.47 g/mol, XLogP of 16.12, 28 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6394878 is sourced from PubChem (CID 6394878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).