About 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide
3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide (PubChem CID 173107048) has the molecular formula C43H52Br4N4Ni2O
and a molecular weight of 1077.92 g/mol. Its IUPAC name is 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide.
Molecular Properties
| Compound Name | 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide |
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| PubChem CID | 173107048 |
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| Molecular Formula | C43H52Br4N4Ni2O |
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| Molecular Weight | 1077.92 g/mol |
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| Exact Mass | 1071.96 |
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| IUPAC Name | 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide |
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| SMILES | Br.Br.Br.Br.Cc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(O)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.[Ni].[Ni] |
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| InChI | InChI=1S/C43H48N4O.4BrH.2Ni/c1-26(2)36-18-31(19-37(27(3)4)42(36)46-24-33-14-10-12-16-44-33)40-22-35(48)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)47-25-34-15-11-13-17-45-34;;;;;;/h10-29,48H,1-9H3;4*1H;;/b46-24+,47-25+;;;;;; |
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| InChIKey | QIPPTAUPQMXGRY-YXVGRLBCSA-N |
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| XLogP | 14.13 |
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| TPSA | 70.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1077.92 |
| LogP ≤ 5 | 14.13 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide?
The IUPAC name of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide (CID 173107048) is 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide.
What is the SMILES notation for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide?
The canonical SMILES for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide is Br.Br.Br.Br.Cc1c(-c2cc(C(C)C)c(/N=C/c3ccccn3)c(C(C)C)c2)cc(O)cc1-c1cc(C(C)C)c(/N=C/c2ccccn2)c(C(C)C)c1.[Ni].[Ni].
What is the InChIKey of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide?
The InChIKey is QIPPTAUPQMXGRY-YXVGRLBCSA-N. The full InChI is InChI=1S/C43H48N4O.4BrH.2Ni/c1-26(2)36-18-31(19-37(27(3)4)42(36)46-24-33-14-10-12-16-44-33)40-22-35(48)23-41(30(40)9)32-20-38(28(5)6)43(39(21-32)29(7)8)47-25-34-15-11-13-17-45-34;;;;;;/h10-29,48H,1-9H3;4*1H;;/b46-24+,47-25+;;;;;;.
What are the key properties of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide?
3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide has a molecular weight of 1077.92 g/mol, XLogP of 14.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;nickel;tetrahydrobromide is sourced from PubChem (CID 173107048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).