bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)

C78H96N10O5 — CID 172961227

About bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)

bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol) (PubChem CID 172961227) has the molecular formula C78H96N10O5 and a molecular weight of 1253.69 g/mol. Its IUPAC name is bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol).

Molecular Properties

• Compound Name: bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
• PubChem CID: 172961227
• Molecular Formula: C78H96N10O5
• Molecular Weight: 1253.69 g/mol
• Exact Mass: 1252.76
• IUPAC Name: bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
• SMILES: Cc1cc(C)c(O)c(/C=N/n2c(C)cc(C)c2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)cc(C)c2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)cc(C)c2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)ccc2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)ccc2C)c1
• InChI: InChI=1S/3C16H20N2O.2C15H18N2O/c3*1-10-6-12(3)16(19)15(7-10)9-17-18-13(4)8-11(2)14(18)5;2*1-10-7-11(2)15(18)14(8-10)9-16-17-12(3)5-6-13(17)4/h3*6-9,19H,1-5H3;2*5-9,18H,1-4H3/b3*17-9+;2*16-9+
• InChIKey: XJAUQFRAUKBXLP-HSOSSZQBSA-N
• XLogP: 17.47
• TPSA: 187.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.69
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)?

The IUPAC name of bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol) (CID 172961227) is bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol).

What is the SMILES notation for bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)?

The canonical SMILES for bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol) is Cc1cc(C)c(O)c(/C=N/n2c(C)cc(C)c2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)cc(C)c2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)cc(C)c2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)ccc2C)c1.Cc1cc(C)c(O)c(/C=N/n2c(C)ccc2C)c1.

What is the InChIKey of bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)?

The InChIKey is XJAUQFRAUKBXLP-HSOSSZQBSA-N. The full InChI is InChI=1S/3C16H20N2O.2C15H18N2O/c3*1-10-6-12(3)16(19)15(7-10)9-17-18-13(4)8-11(2)14(18)5;2*1-10-7-11(2)15(18)14(8-10)9-16-17-12(3)5-6-13(17)4/h3*6-9,19H,1-5H3;2*5-9,18H,1-4H3/b3*17-9+;2*16-9+.

What are the key properties of bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)?

bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol) has a molecular weight of 1253.69 g/mol, XLogP of 17.47, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol);tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol) is sourced from PubChem (CID 172961227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).