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)

C63H78N8O4 — CID 172917852

IUPAC2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol;tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
SMILESCc1cc(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
InChIInChI=1S/3C16H20N2O.C15H18N2O/c3*1-10-6-12(3)16(19)15(7-10)9-17-18-13(4)8-11(2)14(18)5;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;5-9,18H,1-4H3/b3*17-9+;16-9+
InChIKeyCISUDGVKBNBITC-PQZXHESUSA-N
MW1011.37 g/mol
LogP14.16
Rot. Bonds8

About 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)

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 172917852) has the molecular formula C63H78N8O4 and a molecular weight of 1011.37 g/mol. Its IUPAC name is 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 Name2-[(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 CID172917852
Molecular FormulaC63H78N8O4
Molecular Weight1011.37 g/mol
Exact Mass1010.61
IUPAC Name2-[(E)-(2,5-dimethylpyrrol-1-yl)iminomethyl]-4,6-dimethylphenol;tris(2,4-dimethyl-6-[(E)-(2,3,5-trimethylpyrrol-1-yl)iminomethyl]phenol)
SMILESCc1cc(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
InChIInChI=1S/3C16H20N2O.C15H18N2O/c3*1-10-6-12(3)16(19)15(7-10)9-17-18-13(4)8-11(2)14(18)5;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;5-9,18H,1-4H3/b3*17-9+;16-9+
InChIKeyCISUDGVKBNBITC-PQZXHESUSA-N
XLogP14.16
TPSA150.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.37
LogP ≤ 514.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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 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 172917852) is 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 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 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.
What is the InChIKey of 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 CISUDGVKBNBITC-PQZXHESUSA-N. The full InChI is InChI=1S/3C16H20N2O.C15H18N2O/c3*1-10-6-12(3)16(19)15(7-10)9-17-18-13(4)8-11(2)14(18)5;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;5-9,18H,1-4H3/b3*17-9+;16-9+.
What are the key properties of 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)?
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 1011.37 g/mol, XLogP of 14.16, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 172917852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).