3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride

C43H52Cl4N4OPd2 — CID 173107750

About 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride

3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride (PubChem CID 173107750) has the molecular formula C43H52Cl4N4OPd2 and a molecular weight of 995.57 g/mol. Its IUPAC name is 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride.

Molecular Properties

• Compound Name: 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride
• PubChem CID: 173107750
• Molecular Formula: C43H52Cl4N4OPd2
• Molecular Weight: 995.57 g/mol
• Exact Mass: 992.10
• IUPAC Name: 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride
• SMILES: 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.Cl.Cl.Cl.Cl.[Pd].[Pd]
• InChI: InChI=1S/C43H48N4O.4ClH.2Pd/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+
• InChIKey: SYVYGXJVFRSEKX-YXVGRLBCSA-N
• XLogP: 13.50
• TPSA: 70.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.57
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

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;bis(palladium);tetrahydrochloride?

The IUPAC name of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride (CID 173107750) is 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride.

What is the SMILES notation for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride?

The canonical SMILES for 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride is 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.Cl.Cl.Cl.Cl.[Pd].[Pd].

What is the InChIKey of 3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride?

The InChIKey is SYVYGXJVFRSEKX-YXVGRLBCSA-N. The full InChI is InChI=1S/C43H48N4O.4ClH.2Pd/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;bis(palladium);tetrahydrochloride?

3,5-bis[3,5-di(propan-2-yl)-4-(pyridin-2-ylmethylideneamino)phenyl]-4-methylphenol;bis(palladium);tetrahydrochloride has a molecular weight of 995.57 g/mol, XLogP of 13.50, 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;bis(palladium);tetrahydrochloride is sourced from PubChem (CID 173107750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).