About CID 157318935
CID 157318935 (PubChem CID 157318935) has the molecular formula C164H57BF6N4NaO2
and a molecular weight of 2263.08 g/mol.
Molecular Properties
| Compound Name | CID 157318935 |
|---|
| PubChem CID | 157318935 |
|---|
| Molecular Formula | C164H57BF6N4NaO2 |
|---|
| Molecular Weight | 2263.08 g/mol |
|---|
| Exact Mass | 2261.44 |
|---|
| IUPAC Name | — |
|---|
| SMILES | C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1.OC(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1.[B].[H-].[Na+] |
|---|
| InChI | InChI=1S/C115H4.C24H25F3N2O.C24H23F3N2O.CH4.B.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*25-24(26,27)19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(30)22-20(17-3-4-17)11-12-29-14-28-13-21(22)29;;;;/h1H,2H3;7-15,17-18,23,30H,1-6H2;7-15,17-18H,1-6H2;1H4;;;/q;;;;;+1;-1 |
|---|
| InChIKey | CXNZXAFNHBLDOU-UHFFFAOYSA-N |
|---|
| XLogP | 10.83 |
|---|
| TPSA | 71.90 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 178 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2263.08 |
| LogP ≤ 5 | 10.83 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of CID 157318935?
The IUPAC name of CID 157318935 (CID 157318935) is not available.
What is the SMILES notation for CID 157318935?
The canonical SMILES for CID 157318935 is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.O=C(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1.OC(c1c(C2CC2)ccn2cncc12)C1CCC(c2ccc(C(F)(F)F)cc2)CC1.[B].[H-].[Na+].
What is the InChIKey of CID 157318935?
The InChIKey is CXNZXAFNHBLDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H4.C24H25F3N2O.C24H23F3N2O.CH4.B.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-89-91-93-95-97-99-101-103-105-107-109-111-113-115-114-112-110-108-106-104-102-100-98-96-94-92-90-88-86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;2*25-24(26,27)19-9-7-16(8-10-19)15-1-5-18(6-2-15)23(30)22-20(17-3-4-17)11-12-29-14-28-13-21(22)29;;;;/h1H,2H3;7-15,17-18,23,30H,1-6H2;7-15,17-18H,1-6H2;1H4;;;/q;;;;;+1;-1.
What are the key properties of CID 157318935?
CID 157318935 has a molecular weight of 2263.08 g/mol, XLogP of 10.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318935 is sourced from PubChem (CID 157318935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).