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

C33H44NOP — CID 139974348

IUPAC2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(C(C)(C)C)CCP(C(C)(C)C)/C2=N\c2cccc3ccccc23)c1
InChIInChI=1S/C33H44NOP/c1-22-20-25(30(2,3)4)28(35)26(21-22)33(31(5,6)7)18-19-36(32(8,9)10)29(33)34-27-17-13-15-23-14-11-12-16-24(23)27/h11-17,20-21,35H,18-19H2,1-10H3/b34-29-
InChIKeySWBAMZUQRCBADU-BNIPGBBVSA-N
MW501.70 g/mol
LogP9.85
Rot. Bonds2

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

2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol (PubChem CID 139974348) has the molecular formula C33H44NOP and a molecular weight of 501.70 g/mol. Its IUPAC name is 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol.

Molecular Properties

Compound Name2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol
PubChem CID139974348
Molecular FormulaC33H44NOP
Molecular Weight501.70 g/mol
Exact Mass501.32
IUPAC Name2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol
SMILESCc1cc(C(C)(C)C)c(O)c(C2(C(C)(C)C)CCP(C(C)(C)C)/C2=N\c2cccc3ccccc23)c1
InChIInChI=1S/C33H44NOP/c1-22-20-25(30(2,3)4)28(35)26(21-22)33(31(5,6)7)18-19-36(32(8,9)10)29(33)34-27-17-13-15-23-14-11-12-16-24(23)27/h11-17,20-21,35H,18-19H2,1-10H3/b34-29-
InChIKeySWBAMZUQRCBADU-BNIPGBBVSA-N
XLogP9.85
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 59.85
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-phenyliminophospholan-3-yl)-4-methylphenol
CID 139974382
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-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2-tert-butyl-4-methyl-6-(2-methyl-1,3-oxazolidin-2-yl)phenol
CID 14091766
1-bromo-3-tert-butylnaphthalen-2-ol
CID 164578016
2-tert-butyl-6-(naphthalen-1-yliminomethyl)phenol;dichlorotitanium
CID 175087881
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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol?
The IUPAC name of 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol (CID 139974348) is 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol.
What is the SMILES notation for 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol?
The canonical SMILES for 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-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\c2cccc3ccccc23)c1.
What is the InChIKey of 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol?
The InChIKey is SWBAMZUQRCBADU-BNIPGBBVSA-N. The full InChI is InChI=1S/C33H44NOP/c1-22-20-25(30(2,3)4)28(35)26(21-22)33(31(5,6)7)18-19-36(32(8,9)10)29(33)34-27-17-13-15-23-14-11-12-16-24(23)27/h11-17,20-21,35H,18-19H2,1-10H3/b34-29-.
What are the key properties of 2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol?
2-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol has a molecular weight of 501.70 g/mol, XLogP of 9.85, 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-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol is sourced from PubChem (CID 139974348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).