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

C29H42NOP — CID 135049807

IUPAC(1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene
SMILESCCC1=C(OC)[P@@]1(=Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C29H42NOP/c1-12-24-26(31-11)32(24,21-16-14-13-15-17-21)30-25-22(28(5,6)7)18-20(27(2,3)4)19-23(25)29(8,9)10/h13-19H,12H2,1-11H3/t32-/m1/s1
InChIKeyVRXYHTIIQCUSMI-JGCGQSQUSA-N
MW451.64 g/mol
LogP8.98
Rot. Bonds4

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

(1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene (PubChem CID 135049807) has the molecular formula C29H42NOP and a molecular weight of 451.64 g/mol. Its IUPAC name is (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene.

Molecular Properties

Compound Name(1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene
PubChem CID135049807
Molecular FormulaC29H42NOP
Molecular Weight451.64 g/mol
Exact Mass451.30
IUPAC Name(1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene
SMILESCCC1=C(OC)[P@@]1(=Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1
InChIInChI=1S/C29H42NOP/c1-12-24-26(31-11)32(24,21-16-14-13-15-17-21)30-25-22(28(5,6)7)18-20(27(2,3)4)19-23(25)29(8,9)10/h13-19H,12H2,1-11H3/t32-/m1/s1
InChIKeyVRXYHTIIQCUSMI-JGCGQSQUSA-N
XLogP8.98
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.64
LogP ≤ 58.98
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-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
The IUPAC name of (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene (CID 135049807) is (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene.
What is the SMILES notation for (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
The canonical SMILES for (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene is CCC1=C(OC)[P@@]1(=Nc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)c1ccccc1.
What is the InChIKey of (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
The InChIKey is VRXYHTIIQCUSMI-JGCGQSQUSA-N. The full InChI is InChI=1S/C29H42NOP/c1-12-24-26(31-11)32(24,21-16-14-13-15-17-21)30-25-22(28(5,6)7)18-20(27(2,3)4)19-23(25)29(8,9)10/h13-19H,12H2,1-11H3/t32-/m1/s1.
What are the key properties of (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene?
(1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene has a molecular weight of 451.64 g/mol, XLogP of 8.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-ethyl-3-methoxy-1-phenyl-1-(2,4,6-tritert-butylphenyl)imino-1λ5-phosphirene is sourced from PubChem (CID 135049807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).