2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol

C27H33O2P — CID 2246068

IUPAC2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol
SMILESCC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33O2P/c1-26(2,3)23-17-20(18-24(25(23)28)27(4,5)6)19-30(29,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,28H,19H2,1-6H3
InChIKeyLTMQFVGLPNLBBZ-UHFFFAOYSA-N
MW420.53 g/mol
LogP6.50
Rot. Bonds4

About 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol

2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol (PubChem CID 2246068) has the molecular formula C27H33O2P and a molecular weight of 420.53 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol
PubChem CID2246068
Molecular FormulaC27H33O2P
Molecular Weight420.53 g/mol
Exact Mass420.22
IUPAC Name2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol
SMILESCC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H33O2P/c1-26(2,3)23-17-20(18-24(25(23)28)27(4,5)6)19-30(29,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,28H,19H2,1-6H3
InChIKeyLTMQFVGLPNLBBZ-UHFFFAOYSA-N
XLogP6.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 56.50
H-Bond Donors ≤ 51
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 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol (CID 2246068) is 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol is CC(C)(C)c1cc(CP(=O)(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol?
The InChIKey is LTMQFVGLPNLBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33O2P/c1-26(2,3)23-17-20(18-24(25(23)28)27(4,5)6)19-30(29,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,28H,19H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol?
2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol has a molecular weight of 420.53 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(diphenylphosphorylmethyl)phenol is sourced from PubChem (CID 2246068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).