2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol

C31H50NOP — CID 88969322

IUPAC2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)(Pc1c(C)cccc1CNC(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H50NOP/c1-12-13-17-31(11,34-28-22(4)15-14-16-23(28)20-32-21(2)3)26-19-24(29(5,6)7)18-25(27(26)33)30(8,9)10/h14-16,18-19,21,32-34H,12-13,17,20H2,1-11H3
InChIKeyZWLCOHRDXRDDJS-UHFFFAOYSA-N
MW483.72 g/mol
LogP8.20
Rot. Bonds9

About 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol

2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol (PubChem CID 88969322) has the molecular formula C31H50NOP and a molecular weight of 483.72 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
PubChem CID88969322
Molecular FormulaC31H50NOP
Molecular Weight483.72 g/mol
Exact Mass483.36
IUPAC Name2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol
SMILESCCCCC(C)(Pc1c(C)cccc1CNC(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C31H50NOP/c1-12-13-17-31(11,34-28-22(4)15-14-16-23(28)20-32-21(2)3)26-19-24(29(5,6)7)18-25(27(26)33)30(8,9)10/h14-16,18-19,21,32-34H,12-13,17,20H2,1-11H3
InChIKeyZWLCOHRDXRDDJS-UHFFFAOYSA-N
XLogP8.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol (CID 88969322) is 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol is CCCCC(C)(Pc1c(C)cccc1CNC(C)C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol?
The InChIKey is ZWLCOHRDXRDDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50NOP/c1-12-13-17-31(11,34-28-22(4)15-14-16-23(28)20-32-21(2)3)26-19-24(29(5,6)7)18-25(27(26)33)30(8,9)10/h14-16,18-19,21,32-34H,12-13,17,20H2,1-11H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol?
2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol has a molecular weight of 483.72 g/mol, XLogP of 8.20, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[2-methyl-6-[(propan-2-ylamino)methyl]phenyl]phosphanylhexan-2-yl]phenol is sourced from PubChem (CID 88969322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).