2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol

C33H39N2O2P — CID 76558245

IUPAC2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol
SMILESCc1cc(P(c2ccccc2C=Nn2cccc2)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H39N2O2P/c1-22-17-25(32(3,4)5)30(36)28(19-22)38(29-20-23(2)18-26(31(29)37)33(6,7)8)27-14-10-9-13-24(27)21-34-35-15-11-12-16-35/h9-21,36-37H,1-8H3
InChIKeyUOUFHYHHEAJHSN-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.75
Rot. Bonds5

About 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol

2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol (PubChem CID 76558245) has the molecular formula C33H39N2O2P and a molecular weight of 526.66 g/mol. Its IUPAC name is 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol
PubChem CID76558245
Molecular FormulaC33H39N2O2P
Molecular Weight526.66 g/mol
Exact Mass526.27
IUPAC Name2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol
SMILESCc1cc(P(c2ccccc2C=Nn2cccc2)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C33H39N2O2P/c1-22-17-25(32(3,4)5)30(36)28(19-22)38(29-20-23(2)18-26(31(29)37)33(6,7)8)27-14-10-9-13-24(27)21-34-35-15-11-12-16-35/h9-21,36-37H,1-8H3
InChIKeyUOUFHYHHEAJHSN-UHFFFAOYSA-N
XLogP6.75
TPSA57.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol (CID 76558245) is 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol is Cc1cc(P(c2ccccc2C=Nn2cccc2)c2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol?
The InChIKey is UOUFHYHHEAJHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N2O2P/c1-22-17-25(32(3,4)5)30(36)28(19-22)38(29-20-23(2)18-26(31(29)37)33(6,7)8)27-14-10-9-13-24(27)21-34-35-15-11-12-16-35/h9-21,36-37H,1-8H3.
What are the key properties of 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol?
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol has a molecular weight of 526.66 g/mol, XLogP of 6.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-[2-(pyrrol-1-yliminomethyl)phenyl]phosphanyl]-4-methylphenol is sourced from PubChem (CID 76558245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).