2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol

C29H42NOP — CID 139974382

IUPAC2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(C(C)(C)C)CCP(C(C)(C)C)/C2=N\c2ccccc2)c1
InChIInChI=1S/C29H42NOP/c1-20-18-22(26(2,3)4)24(31)23(19-20)29(27(5,6)7)16-17-32(28(8,9)10)25(29)30-21-14-12-11-13-15-21/h11-15,18-19,31H,16-17H2,1-10H3/b30-25-
InChIKeyZEEFEBQBFQXRNV-JVCXMKTPSA-N
MW451.64 g/mol
LogP8.70
Rot. Bonds2

About 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol

2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol (PubChem CID 139974382) has the molecular formula C29H42NOP and a molecular weight of 451.64 g/mol. Its IUPAC name is 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol
PubChem CID139974382
Molecular FormulaC29H42NOP
Molecular Weight451.64 g/mol
Exact Mass451.30
IUPAC Name2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(C(C)(C)C)CCP(C(C)(C)C)/C2=N\c2ccccc2)c1
InChIInChI=1S/C29H42NOP/c1-20-18-22(26(2,3)4)24(31)23(19-20)29(27(5,6)7)16-17-32(28(8,9)10)25(29)30-21-14-12-11-13-15-21/h11-15,18-19,31H,16-17H2,1-10H3/b30-25-
InChIKeyZEEFEBQBFQXRNV-JVCXMKTPSA-N
XLogP8.70
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol
CID 139974348
2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol
CID 139974466
2-(1-aminocyclohexyl)-6-tert-butyl-4-methylphenol
CID 117408744
2-tert-butylphenol;2,6-ditert-butyl-4-methylphenol
CID 19042670
2-tert-butyl-6-(1-isocyanatocyclobutyl)-4-methylphenol
CID 117402312
2-tert-butyl-4-methyl-6-(2-methyl-1,3-oxazolidin-2-yl)phenol
CID 14091766
2-tert-butyl-4-methyl-6-phenylphenol
CID 14315744
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
tris(2,6-ditert-butyl-4-methylphenol);samarium
CID 11193670
2,6-ditert-butyl-4-methylphenol;methanol
CID 161478470
Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl-, sodium salt
CID 87970249
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol (CID 139974382) is 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol is Cc1cc(C(C)(C)C)c(O)c(C2(C(C)(C)C)CCP(C(C)(C)C)/C2=N\c2ccccc2)c1.
What is the InChIKey of 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol?
The InChIKey is ZEEFEBQBFQXRNV-JVCXMKTPSA-N. The full InChI is InChI=1S/C29H42NOP/c1-20-18-22(26(2,3)4)24(31)23(19-20)29(27(5,6)7)16-17-32(28(8,9)10)25(29)30-21-14-12-11-13-15-21/h11-15,18-19,31H,16-17H2,1-10H3/b30-25-.
What are the key properties of 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol?
2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol has a molecular weight of 451.64 g/mol, XLogP of 8.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(1,3-ditert-butyl-2-phenyliminophospholan-3-yl)-4-methylphenol is sourced from PubChem (CID 139974382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).