About CID 158470724
CID 158470724 (PubChem CID 158470724) has the molecular formula C178H128AlN20O2Pt3
and a molecular weight of 3191.34 g/mol.
Molecular Properties
| Compound Name | CID 158470724 |
|---|
| PubChem CID | 158470724 |
|---|
| Molecular Formula | C178H128AlN20O2Pt3 |
|---|
| Molecular Weight | 3191.34 g/mol |
|---|
| Exact Mass | 3188.93 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Pt+2].[Pt+2].[Pt+2].[c-]1c(N(c2[c-]c(-n3cccn3)ccc2)c2ccccc2)cccc1-n1cccn1.[c-]1ccc2cccnc2c1-n1ccc(C(c2ccccc2)(c2ccccc2)c2ccn(-c3[c-]ccc4cccnc34)n2)n1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1 |
|---|
| InChI | InChI=1S/C44H32N2.C37H24N6.C30H20N2.C24H17N5.C21H18N4.C12H10O.C10H9NO.Al.3Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-15-29(16-4-1)37(30-17-5-2-6-18-30,33-21-25-42(40-33)31-19-7-11-27-13-9-23-38-35(27)31)34-22-26-43(41-34)32-20-8-12-28-14-10-24-39-36(28)32;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-2-8-20(9-3-1)29(23-12-4-10-21(18-23)27-16-6-14-25-27)24-13-5-11-22(19-24)28-17-7-15-26-28;1-21(2,19-13-15-24(22-19)17-9-5-3-6-10-17)20-14-16-25(23-20)18-11-7-4-8-12-18;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;/h1-32H;1-18,21-26H;1-20H;1-17H;3-9,11,13-16H,1-2H3;1-9,13H;2-6,12H,1H3;;;;/q;-2;;2*-2;;;4*+2/p-2 |
|---|
| InChIKey | IYIHPXANZNRYED-UHFFFAOYSA-L |
|---|
| XLogP | 41.93 |
|---|
| TPSA | 183.63 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 22 |
|---|
| Rotatable Bonds | 29 |
|---|
| Heavy Atoms | 204 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3191.34 |
| LogP ≤ 5 | 41.93 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 158470724 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 158470724?
The IUPAC name of CID 158470724 (CID 158470724) is not available.
What is the SMILES notation for CID 158470724?
The canonical SMILES for CID 158470724 is CC(C)(c1ccn(-c2[c-]cccc2)n1)c1ccn(-c2[c-]cccc2)n1.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[Pt+2].[Pt+2].[Pt+2].[c-]1c(N(c2[c-]c(-n3cccn3)ccc2)c2ccccc2)cccc1-n1cccn1.[c-]1ccc2cccnc2c1-n1ccc(C(c2ccccc2)(c2ccccc2)c2ccn(-c3[c-]ccc4cccnc34)n2)n1.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 158470724?
The InChIKey is IYIHPXANZNRYED-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H32N2.C37H24N6.C30H20N2.C24H17N5.C21H18N4.C12H10O.C10H9NO.Al.3Pt/c1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-3-15-29(16-4-1)37(30-17-5-2-6-18-30,33-21-25-42(40-33)31-19-7-11-27-13-9-23-38-35(27)31)34-22-26-43(41-34)32-20-8-12-28-14-10-24-39-36(28)32;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;1-2-8-20(9-3-1)29(23-12-4-10-21(18-23)27-16-6-14-25-27)24-13-5-11-22(19-24)28-17-7-15-26-28;1-21(2,19-13-15-24(22-19)17-9-5-3-6-10-17)20-14-16-25(23-20)18-11-7-4-8-12-18;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;;;;/h1-32H;1-18,21-26H;1-20H;1-17H;3-9,11,13-16H,1-2H3;1-9,13H;2-6,12H,1H3;;;;/q;-2;;2*-2;;;4*+2/p-2.
What are the key properties of CID 158470724?
CID 158470724 has a molecular weight of 3191.34 g/mol, XLogP of 41.93, 29 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158470724 is sourced from PubChem (CID 158470724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).