About CID 157307100
CID 157307100 (PubChem CID 157307100) has the molecular formula C185H128Br2N20O5PdPt
and a molecular weight of 3172.50 g/mol.
Molecular Properties
| Compound Name | CID 157307100 |
|---|
| PubChem CID | 157307100 |
|---|
| Molecular Formula | C185H128Br2N20O5PdPt |
|---|
| Molecular Weight | 3172.50 g/mol |
|---|
| Exact Mass | 3167.74 |
|---|
| IUPAC Name | — |
|---|
| SMILES | Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3cccc1c32.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[Pd+2].[Pt+2] |
|---|
| InChI | InChI=1S/C37H26N4O.2C37H24N4O.C20H15BrN2.C20H16N2O.C17H11BrN2.C17H12N2O.Pd.Pt/c3*1-37(2)29-11-7-10-28-27-18-16-24(22-33(27)41(35(28)29)36-30(37)12-8-20-39-36)42-23-15-17-26-25-9-3-4-13-31(25)40(32(26)21-23)34-14-5-6-19-38-34;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-11H,1-2H3;3-11,23H,1-2H3;1-11H;1-11,20H;;/q;2*-2;;;;;2*+2 |
|---|
| InChIKey | IBKCTCBZGHTZGI-UHFFFAOYSA-N |
|---|
| XLogP | 45.43 |
|---|
| TPSA | 246.35 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 25 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 214 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3172.50 |
| LogP ≤ 5 | 45.43 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 157307100 with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of CID 157307100?
The IUPAC name of CID 157307100 (CID 157307100) is not available.
What is the SMILES notation for CID 157307100?
The canonical SMILES for CID 157307100 is Brc1ccc2c3ccccc3n(-c3ccccn3)c2c1.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Br)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(O)ccc3c3cccc1c32.CC1(C)c2cccnc2-n2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3cccc1c32.Oc1ccc2c3ccccc3n(-c3ccccn3)c2c1.[Pd+2].[Pt+2].
What is the InChIKey of CID 157307100?
The InChIKey is IBKCTCBZGHTZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O.2C37H24N4O.C20H15BrN2.C20H16N2O.C17H11BrN2.C17H12N2O.Pd.Pt/c3*1-37(2)29-11-7-10-28-27-18-16-24(22-33(27)41(35(28)29)36-30(37)12-8-20-39-36)42-23-15-17-26-25-9-3-4-13-31(25)40(32(26)21-23)34-14-5-6-19-38-34;1-20(2)15-6-3-5-14-13-9-8-12(21)11-17(13)23(18(14)15)19-16(20)7-4-10-22-19;1-20(2)15-6-3-5-14-13-9-8-12(23)11-17(13)22(18(14)15)19-16(20)7-4-10-21-19;18-12-8-9-14-13-5-1-2-6-15(13)20(16(14)11-12)17-7-3-4-10-19-17;20-12-8-9-14-13-5-1-2-6-15(13)19(16(14)11-12)17-7-3-4-10-18-17;;/h3-22H,1-2H3;2*3-20H,1-2H3;3-11H,1-2H3;3-11,23H,1-2H3;1-11H;1-11,20H;;/q;2*-2;;;;;2*+2.
What are the key properties of CID 157307100?
CID 157307100 has a molecular weight of 3172.50 g/mol, XLogP of 45.43, 11 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157307100 is sourced from PubChem (CID 157307100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).