1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum
C54H51F3N3OPt- — CID 177293820
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum
SMILESCC(C)c1cccc(C(C)C)c1-n1c(-c2c(O)ccc3ccccc23)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc(C(C)(C)C(F)(F)F)cc21.[Pt]
InChIInChI=1S/C54H51F3N3O.Pt/c1-32(2)41-20-15-21-42(33(3)4)50(41)60-46-31-40(53(8,9)54(55,56)57)30-44(49(46)59-51(60)48-43-19-14-13-18-35(43)22-23-47(48)61)37-26-38(28-39(27-37)52(5,6)7)45-29-36(24-25-58-45)34-16-11-10-12-17-34;/h10-25,27-33,61H,1-9H3;/q-1;
InChIKeyVKZPEBYCIATDNE-UHFFFAOYSA-N
MW1010.09 g/mol
LogP15.13
Rot. Bonds8
About 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum
1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum (PubChem CID 177293820) has the molecular formula C54H51F3N3OPt- and a molecular weight of 1010.09 g/mol. Its IUPAC name is 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum.
Molecular Properties
| Compound Name | 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum |
|---|---|
| PubChem CID | 177293820 |
| Molecular Formula | C54H51F3N3OPt- |
| Molecular Weight | 1010.09 g/mol |
| Exact Mass | 1009.36 |
| IUPAC Name | 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum |
| SMILES | CC(C)c1cccc(C(C)C)c1-n1c(-c2c(O)ccc3ccccc23)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc(C(C)(C)C(F)(F)F)cc21.[Pt] |
| InChI | InChI=1S/C54H51F3N3O.Pt/c1-32(2)41-20-15-21-42(33(3)4)50(41)60-46-31-40(53(8,9)54(55,56)57)30-44(49(46)59-51(60)48-43-19-14-13-18-35(43)22-23-47(48)61)37-26-38(28-39(27-37)52(5,6)7)45-29-36(24-25-58-45)34-16-11-10-12-17-34;/h10-25,27-33,61H,1-9H3;/q-1; |
| InChIKey | VKZPEBYCIATDNE-UHFFFAOYSA-N |
| XLogP | 15.13 |
| TPSA | 50.94 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1010.09 |
| LogP ≤ 5 | 15.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum?
The IUPAC name of 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum (CID 177293820) is 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum.
What is the SMILES notation for 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum?
The canonical SMILES for 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum is CC(C)c1cccc(C(C)C)c1-n1c(-c2c(O)ccc3ccccc23)nc2c(-c3[c-]c(-c4cc(-c5ccccc5)ccn4)cc(C(C)(C)C)c3)cc(C(C)(C)C(F)(F)F)cc21.[Pt].
What is the InChIKey of 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum?
The InChIKey is VKZPEBYCIATDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H51F3N3O.Pt/c1-32(2)41-20-15-21-42(33(3)4)50(41)60-46-31-40(53(8,9)54(55,56)57)30-44(49(46)59-51(60)48-43-19-14-13-18-35(43)22-23-47(48)61)37-26-38(28-39(27-37)52(5,6)7)45-29-36(24-25-58-45)34-16-11-10-12-17-34;/h10-25,27-33,61H,1-9H3;/q-1;.
What are the key properties of 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum?
1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum has a molecular weight of 1010.09 g/mol, XLogP of 15.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)benzene-6-id-1-yl]-1-[2,6-di(propan-2-yl)phenyl]-6-(1,1,1-trifluoro-2-methylpropan-2-yl)benzimidazol-2-yl]naphthalen-2-ol;platinum is sourced from PubChem (CID 177293820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177293820 — identifiers, structure, computed properties (public domain)
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