About CID 158775173
CID 158775173 (PubChem CID 158775173) has the molecular formula C153H129N29NiO2Pt4
and a molecular weight of 3244.92 g/mol.
Molecular Properties
| Compound Name | CID 158775173 |
|---|
| PubChem CID | 158775173 |
|---|
| Molecular Formula | C153H129N29NiO2Pt4 |
|---|
| Molecular Weight | 3244.92 g/mol |
|---|
| Exact Mass | 3241.88 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC1(C)C=C2N=C1c1ccc([n-]1)C(C)(C)C1=CC(C)(C)C(=N1)c1cnc([n-]1)C2(C)C.CC1(C)c2[c-]c(ccn2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(ccn2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccn2)-c2coc(n2)C(C)(C)c2[c-]c(ccn2)-c2coc1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[Ni+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2ccnc1N(c1ccccc1)c1nc(cn1-c1ccccc1)-c1[c-]c(ncc1)N(c1ccccc1)c1nc-2cn1-c1ccccc1 |
|---|
| InChI | InChI=1S/C40H26N8.C34H28N6.C32H28N6.C25H29N5.C22H18N4O2.Ni.4Pt/c1-5-13-31(14-6-1)45-27-35-29-21-23-42-38(25-29)48(34-19-11-4-12-20-34)40-44-36(28-46(40)32-15-7-2-8-16-32)30-22-24-41-37(26-30)47(39(45)43-35)33-17-9-3-10-18-33;1-33(2)29-19-23(15-17-35-29)28-22-40(26-13-9-6-10-14-26)32(38-28)34(3,4)30-20-24(16-18-36-30)27-21-39(31(33)37-27)25-11-7-5-8-12-25;1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;1-22(2)12-18-25(7,8)21-26-13-15(28-21)20-23(3,4)11-17(29-20)24(5,6)16-10-9-14(27-16)19(22)30-18;1-21(2)17-9-13(5-7-23-17)16-12-28-20(26-16)22(3,4)18-10-14(6-8-24-18)15-11-27-19(21)25-15;;;;;/h1-24,27-28H;5-18,21-22H,1-4H3;5-20H,1-4H3;9-13H,1-8H3;5-8,11-12H,1-4H3;;;;;/q5*-2;5*+2 |
|---|
| InChIKey | WWGZOZLVTIDAJX-UHFFFAOYSA-N |
|---|
| XLogP | 31.08 |
|---|
| TPSA | 336.81 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 27 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 189 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 3244.92 |
| LogP ≤ 5 | 31.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze CID 158775173 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 158775173?
The IUPAC name of CID 158775173 (CID 158775173) is not available.
What is the SMILES notation for CID 158775173?
The canonical SMILES for CID 158775173 is CC1(C)C=C2N=C1c1ccc([n-]1)C(C)(C)C1=CC(C)(C)C(=N1)c1cnc([n-]1)C2(C)C.CC1(C)c2[c-]c(ccn2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2[c-]c(ccn2)-c2cn(-c3ccccc3)c1n2.CC1(C)c2[c-]c(ccn2)-c2coc(n2)C(C)(C)c2[c-]c(ccn2)-c2coc1n2.CC1(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c(n2)C(C)(C)c2ccc([n-]2)-c2cn(-c3ccccc3)c1n2.[Ni+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c2ccnc1N(c1ccccc1)c1nc(cn1-c1ccccc1)-c1[c-]c(ncc1)N(c1ccccc1)c1nc-2cn1-c1ccccc1.
What is the InChIKey of CID 158775173?
The InChIKey is WWGZOZLVTIDAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N8.C34H28N6.C32H28N6.C25H29N5.C22H18N4O2.Ni.4Pt/c1-5-13-31(14-6-1)45-27-35-29-21-23-42-38(25-29)48(34-19-11-4-12-20-34)40-44-36(28-46(40)32-15-7-2-8-16-32)30-22-24-41-37(26-30)47(39(45)43-35)33-17-9-3-10-18-33;1-33(2)29-19-23(15-17-35-29)28-22-40(26-13-9-6-10-14-26)32(38-28)34(3,4)30-20-24(16-18-36-30)27-21-39(31(33)37-27)25-11-7-5-8-12-25;1-31(2)27-17-15-23(33-27)26-20-38(22-13-9-6-10-14-22)30(36-26)32(3,4)28-18-16-24(34-28)25-19-37(29(31)35-25)21-11-7-5-8-12-21;1-22(2)12-18-25(7,8)21-26-13-15(28-21)20-23(3,4)11-17(29-20)24(5,6)16-10-9-14(27-16)19(22)30-18;1-21(2)17-9-13(5-7-23-17)16-12-28-20(26-16)22(3,4)18-10-14(6-8-24-18)15-11-27-19(21)25-15;;;;;/h1-24,27-28H;5-18,21-22H,1-4H3;5-20H,1-4H3;9-13H,1-8H3;5-8,11-12H,1-4H3;;;;;/q5*-2;5*+2.
What are the key properties of CID 158775173?
CID 158775173 has a molecular weight of 3244.92 g/mol, XLogP of 31.08, 8 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158775173 is sourced from PubChem (CID 158775173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).