About CID 159656426
CID 159656426 (PubChem CID 159656426) has the molecular formula C131H99BF13N9Pt4
and a molecular weight of 2837.39 g/mol.
Molecular Properties
| Compound Name | CID 159656426 |
|---|
| PubChem CID | 159656426 |
|---|
| Molecular Formula | C131H99BF13N9Pt4 |
|---|
| Molecular Weight | 2837.39 g/mol |
|---|
| Exact Mass | 2835.65 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CC(C)(c1cccc(-c2ccccn2)c1)c1cccc(-c2[c-]c(-c3[c-]ccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)n1.CC1(C)c2[c-]c(ccc2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc(n2)C(C)(C)c2cccc1n2.Cc1cc(C)c(B(c2cc(-c3[c-]cccc3)[c-]c3c2Cc2ccc(C(C)(C)c4ccccn4)nc2-3)c2c(C)cc(C)cc2C)c(C)c1.N#Cc1c(F)c(-c2[c-]cccc2)[c-]c(-c2cccc(CCc3ccccn3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2] |
|---|
| InChI | InChI=1S/C44H41BN2.C33H22F6N2.C29H21F5N2.C25H15F2N3.4Pt/c1-27-20-29(3)41(30(4)21-27)45(42-31(5)22-28(2)23-32(42)6)38-26-35(33-14-10-9-11-15-33)25-37-36(38)24-34-17-18-40(47-43(34)37)44(7,8)39-16-12-13-19-46-39;1-31(2,25-10-6-9-22(18-25)28-12-3-4-15-40-28)30-14-7-13-29(41-30)24-16-23(19-27(20-24)33(37,38)39)21-8-5-11-26(17-21)32(34,35)36;1-27(2)17-9-5-8-16(14-17)18-15-19(26(31)24(25(18)30)29(32,33)34)20-10-6-11-22(35-20)28(3,4)23-13-7-12-21(27)36-23;26-24-20(17-7-2-1-3-8-17)15-21(25(27)22(24)16-28)23-11-6-10-19(30-23)13-12-18-9-4-5-14-29-18;;;;/h9-14,16-23,26H,24H2,1-8H3;3-7,9-15,17-20H,1-2H3;5-13H,1-4H3;1-7,9-11,14H,12-13H2;;;;/q4*-2;4*+2 |
|---|
| InChIKey | KKUNRYOXOJUVDY-UHFFFAOYSA-N |
|---|
| XLogP | 30.46 |
|---|
| TPSA | 126.91 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 158 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2837.39 |
| LogP ≤ 5 | 30.46 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze CID 159656426 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 159656426?
The IUPAC name of CID 159656426 (CID 159656426) is not available.
What is the SMILES notation for CID 159656426?
The canonical SMILES for CID 159656426 is CC(C)(c1cccc(-c2ccccn2)c1)c1cccc(-c2[c-]c(-c3[c-]ccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)n1.CC1(C)c2[c-]c(ccc2)-c2[c-]c(c(F)c(C(F)(F)F)c2F)-c2cccc(n2)C(C)(C)c2cccc1n2.Cc1cc(C)c(B(c2cc(-c3[c-]cccc3)[c-]c3c2Cc2ccc(C(C)(C)c4ccccn4)nc2-3)c2c(C)cc(C)cc2C)c(C)c1.N#Cc1c(F)c(-c2[c-]cccc2)[c-]c(-c2cccc(CCc3ccccn3)n2)c1F.[Pt+2].[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 159656426?
The InChIKey is KKUNRYOXOJUVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41BN2.C33H22F6N2.C29H21F5N2.C25H15F2N3.4Pt/c1-27-20-29(3)41(30(4)21-27)45(42-31(5)22-28(2)23-32(42)6)38-26-35(33-14-10-9-11-15-33)25-37-36(38)24-34-17-18-40(47-43(34)37)44(7,8)39-16-12-13-19-46-39;1-31(2,25-10-6-9-22(18-25)28-12-3-4-15-40-28)30-14-7-13-29(41-30)24-16-23(19-27(20-24)33(37,38)39)21-8-5-11-26(17-21)32(34,35)36;1-27(2)17-9-5-8-16(14-17)18-15-19(26(31)24(25(18)30)29(32,33)34)20-10-6-11-22(35-20)28(3,4)23-13-7-12-21(27)36-23;26-24-20(17-7-2-1-3-8-17)15-21(25(27)22(24)16-28)23-11-6-10-19(30-23)13-12-18-9-4-5-14-29-18;;;;/h9-14,16-23,26H,24H2,1-8H3;3-7,9-15,17-20H,1-2H3;5-13H,1-4H3;1-7,9-11,14H,12-13H2;;;;/q4*-2;4*+2.
What are the key properties of CID 159656426?
CID 159656426 has a molecular weight of 2837.39 g/mol, XLogP of 30.46, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159656426 is sourced from PubChem (CID 159656426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).