(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane

C27H35OP — CID 143947913

IUPAC(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane
SMILESCC.Cc1cc(C(C)(C)C)c(C)c(C(c2ccccc2)c2ccccc2)c1OP
InChIInChI=1S/C25H29OP.C2H6/c1-17-16-21(25(3,4)5)18(2)22(24(17)26-27)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;1-2/h6-16,23H,27H2,1-5H3;1-2H3
InChIKeyKOIFRZCBIBXXBD-UHFFFAOYSA-N
MW406.55 g/mol
LogP7.98
Rot. Bonds4

About (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane

(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane (PubChem CID 143947913) has the molecular formula C27H35OP and a molecular weight of 406.55 g/mol. Its IUPAC name is (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane.

Molecular Properties

Compound Name(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane
PubChem CID143947913
Molecular FormulaC27H35OP
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane
SMILESCC.Cc1cc(C(C)(C)C)c(C)c(C(c2ccccc2)c2ccccc2)c1OP
InChIInChI=1S/C25H29OP.C2H6/c1-17-16-21(25(3,4)5)18(2)22(24(17)26-27)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;1-2/h6-16,23H,27H2,1-5H3;1-2H3
InChIKeyKOIFRZCBIBXXBD-UHFFFAOYSA-N
XLogP7.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane?
The IUPAC name of (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane (CID 143947913) is (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane.
What is the SMILES notation for (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane?
The canonical SMILES for (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane is CC.Cc1cc(C(C)(C)C)c(C)c(C(c2ccccc2)c2ccccc2)c1OP.
What is the InChIKey of (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane?
The InChIKey is KOIFRZCBIBXXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29OP.C2H6/c1-17-16-21(25(3,4)5)18(2)22(24(17)26-27)23(19-12-8-6-9-13-19)20-14-10-7-11-15-20;1-2/h6-16,23H,27H2,1-5H3;1-2H3.
What are the key properties of (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane?
(2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane has a molecular weight of 406.55 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzhydryl-4-tert-butyl-3,6-dimethylphenoxy)phosphane;ethane is sourced from PubChem (CID 143947913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).