2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol

C36H48NOP — CID 139974466

IUPAC2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol
SMILESCc1cc(C)c(/N=C2\P(C(C)(C)C)CCC2(c2cccc(C(C)(C)c3ccccc3)c2O)C(C)(C)C)c(C)c1
InChIInChI=1S/C36H48NOP/c1-24-22-25(2)30(26(3)23-24)37-32-36(33(4,5)6,20-21-39(32)34(7,8)9)29-19-15-18-28(31(29)38)35(10,11)27-16-13-12-14-17-27/h12-19,22-23,38H,20-21H2,1-11H3/b37-32-
InChIKeyRGAXBHNUCQEZPP-FTTXPQLCSA-N
MW541.76 g/mol
LogP10.34
Rot. Bonds4

About 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol

2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol (PubChem CID 139974466) has the molecular formula C36H48NOP and a molecular weight of 541.76 g/mol. Its IUPAC name is 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol
PubChem CID139974466
Molecular FormulaC36H48NOP
Molecular Weight541.76 g/mol
Exact Mass541.35
IUPAC Name2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol
SMILESCc1cc(C)c(/N=C2\P(C(C)(C)C)CCC2(c2cccc(C(C)(C)c3ccccc3)c2O)C(C)(C)C)c(C)c1
InChIInChI=1S/C36H48NOP/c1-24-22-25(2)30(26(3)23-24)37-32-36(33(4,5)6,20-21-39(32)34(7,8)9)29-19-15-18-28(31(29)38)35(10,11)27-16-13-12-14-17-27/h12-19,22-23,38H,20-21H2,1-11H3/b37-32-
InChIKeyRGAXBHNUCQEZPP-FTTXPQLCSA-N
XLogP10.34
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.76
LogP ≤ 510.34
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-tert-butyl-6-(1,3-ditert-butyl-2-naphthalen-1-yliminophospholan-3-yl)-4-methylphenol
CID 139974348
2-[2-[3-[2-(2-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propan-2-yl]-6-methylphenol
CID 70521659
2-[(2-cyclopentyl-4,6-dimethylphenyl)iminomethyl]-6-(2-phenylpropan-2-yl)-4-tritylphenol
CID 137234465
2-[2-(4-hydroxyphenyl)propan-2-yl]-6-methylphenol
CID 121304104
2-phenyl-6-(2-phenylpropan-2-yl)phenol
CID 20572334
2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174697950
benzene;2-(2-phenylpropan-2-yl)phenol;hydrate
CID 174709888
2-(iodoiminomethyl)-4-methyl-6-(2-phenylpropan-2-yl)phenol
CID 173494309
1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-[2-[3-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene;1-methyl-4-[2-[4-(2-phenylpropan-2-yl)phenyl]propan-2-yl]benzene
CID 159818582
4-[1-(4-hydroxy-3,5-dimethylphenyl)-1-(2-methylphenyl)ethyl]-2,6-dimethylphenol
CID 21020630
2-(2-phenylpropan-2-yl)-6-(pyrrol-1-yliminomethyl)phenol
CID 136503558

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol (CID 139974466) is 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol is Cc1cc(C)c(/N=C2\P(C(C)(C)C)CCC2(c2cccc(C(C)(C)c3ccccc3)c2O)C(C)(C)C)c(C)c1.
What is the InChIKey of 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol?
The InChIKey is RGAXBHNUCQEZPP-FTTXPQLCSA-N. The full InChI is InChI=1S/C36H48NOP/c1-24-22-25(2)30(26(3)23-24)37-32-36(33(4,5)6,20-21-39(32)34(7,8)9)29-19-15-18-28(31(29)38)35(10,11)27-16-13-12-14-17-27/h12-19,22-23,38H,20-21H2,1-11H3/b37-32-.
What are the key properties of 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol?
2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol has a molecular weight of 541.76 g/mol, XLogP of 10.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-ditert-butyl-2-(2,4,6-trimethylphenyl)iminophospholan-3-yl]-6-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 139974466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).