(1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene

C28H40NOP — CID 135049725

IUPAC(1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene
SMILESCOC1=C(C)[P@]1(=Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H40NOP/c1-19-25(30-11)31(19,21-15-13-12-14-16-21)29-24-22(27(5,6)7)17-20(26(2,3)4)18-23(24)28(8,9)10/h12-18H,1-11H3/t31-/m0/s1
InChIKeyUOVDJBTYKLMKJM-HKBQPEDESA-N
MW437.61 g/mol
LogP8.59
Rot. Bonds3

About (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene

(1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene (PubChem CID 135049725) has the molecular formula C28H40NOP and a molecular weight of 437.61 g/mol. Its IUPAC name is (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene.

Molecular Properties

Compound Name(1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene
PubChem CID135049725
Molecular FormulaC28H40NOP
Molecular Weight437.61 g/mol
Exact Mass437.28
IUPAC Name(1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene
SMILESCOC1=C(C)[P@]1(=Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C28H40NOP/c1-19-25(30-11)31(19,21-15-13-12-14-16-21)29-24-22(27(5,6)7)17-20(26(2,3)4)18-23(24)28(8,9)10/h12-18H,1-11H3/t31-/m0/s1
InChIKeyUOVDJBTYKLMKJM-HKBQPEDESA-N
XLogP8.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 58.59
H-Bond Donors ≤ 50
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 (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
The IUPAC name of (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene (CID 135049725) is (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene.
What is the SMILES notation for (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
The canonical SMILES for (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene is COC1=C(C)[P@]1(=Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1.
What is the InChIKey of (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
The InChIKey is UOVDJBTYKLMKJM-HKBQPEDESA-N. The full InChI is InChI=1S/C28H40NOP/c1-19-25(30-11)31(19,21-15-13-12-14-16-21)29-24-22(27(5,6)7)17-20(26(2,3)4)18-23(24)28(8,9)10/h12-18H,1-11H3/t31-/m0/s1.
What are the key properties of (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
(1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene has a molecular weight of 437.61 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methoxy-3-methyl-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene is sourced from PubChem (CID 135049725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).