About CID 160664845
CID 160664845 (PubChem CID 160664845) has the molecular formula C134H85B3N12O6Pt3
and a molecular weight of 2576.90 g/mol.
Molecular Properties
| Compound Name | CID 160664845 |
|---|
| PubChem CID | 160664845 |
|---|
| Molecular Formula | C134H85B3N12O6Pt3 |
|---|
| Molecular Weight | 2576.90 g/mol |
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| Exact Mass | 2576.60 |
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| IUPAC Name | — |
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| SMILES | B12C3=C(C=CC(=[C-]3)C4=NC5=CC=CC=C5N4C6=CC=CC=C6)OC7=C1C(=CC(=C7)C(C)C)OC8=C2[C-]=C9C(=C8)C1=CC=CC=C1N9C1=CC=CC=N1.B12C3=C(C=CC(=[C-]3)C4=NC5=CC=CC=C5N4C6=CC=CC=C6)OC7=C1C(=CC(=C7)C(C)C)OC8=C2[C-]=C9C(=C8)C1=CC=CC=C1N9C1=CC=CC=N1.B12C3=C(C=CC(=[C-]3)C4=NC5=CC=CC=C5N4C6=CC=CC=C6)OC7=C1C(=C(C=C7C)C)OC8=C2[C-]=C9C(=C8)C1=CC=CC=C1N9C1=CC=CC=N1.[Pt+2].[Pt+2].[Pt+2] |
|---|
| InChI | InChI=1S/2C45H29BN4O2.C44H27BN4O2.3Pt/c2*1-27(2)29-23-41-44-42(24-29)52-40-25-32-31-14-6-8-16-36(31)50(43-18-10-11-21-47-43)38(32)26-34(40)46(44)33-22-28(19-20-39(33)51-41)45-48-35-15-7-9-17-37(35)49(45)30-12-4-3-5-13-30;1-26-22-27(2)43-41-42(26)50-38-20-19-28(44-47-34-15-7-9-17-36(34)48(44)29-12-4-3-5-13-29)23-32(38)45(41)33-25-37-31(24-39(33)51-43)30-14-6-8-16-35(30)49(37)40-18-10-11-21-46-40;;;/h2*3-21,23-25,27H,1-2H3;3-22,24H,1-2H3;;;/q3*-2;3*+2 |
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| InChIKey | MWVTZOREQONOPN-UHFFFAOYSA-N |
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| XLogP | — |
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| TPSA | 157.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 21 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 158 |
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| Complexity | 3270 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 2576.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of CID 160664845?
The IUPAC name of CID 160664845 (CID 160664845) is not available.
What is the SMILES notation for CID 160664845?
The canonical SMILES for CID 160664845 is B12C3=C(C=CC(=[C-]3)C4=NC5=CC=CC=C5N4C6=CC=CC=C6)OC7=C1C(=CC(=C7)C(C)C)OC8=C2[C-]=C9C(=C8)C1=CC=CC=C1N9C1=CC=CC=N1.B12C3=C(C=CC(=[C-]3)C4=NC5=CC=CC=C5N4C6=CC=CC=C6)OC7=C1C(=CC(=C7)C(C)C)OC8=C2[C-]=C9C(=C8)C1=CC=CC=C1N9C1=CC=CC=N1.B12C3=C(C=CC(=[C-]3)C4=NC5=CC=CC=C5N4C6=CC=CC=C6)OC7=C1C(=C(C=C7C)C)OC8=C2[C-]=C9C(=C8)C1=CC=CC=C1N9C1=CC=CC=N1.[Pt+2].[Pt+2].[Pt+2].
What is the InChIKey of CID 160664845?
The InChIKey is MWVTZOREQONOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H29BN4O2.C44H27BN4O2.3Pt/c2*1-27(2)29-23-41-44-42(24-29)52-40-25-32-31-14-6-8-16-36(31)50(43-18-10-11-21-47-43)38(32)26-34(40)46(44)33-22-28(19-20-39(33)51-41)45-48-35-15-7-9-17-37(35)49(45)30-12-4-3-5-13-30;1-26-22-27(2)43-41-42(26)50-38-20-19-28(44-47-34-15-7-9-17-36(34)48(44)29-12-4-3-5-13-29)23-32(38)45(41)33-25-37-31(24-39(33)51-43)30-14-6-8-16-35(30)49(37)40-18-10-11-21-46-40;;;/h2*3-21,23-25,27H,1-2H3;3-22,24H,1-2H3;;;/q3*-2;3*+2.
What are the key properties of CID 160664845?
CID 160664845 has a molecular weight of 2576.90 g/mol, XLogP of not available, 5 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160664845 is sourced from PubChem (CID 160664845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).