tris(3,5-ditert-butylphenyl)phosphane

C42H63P — CID 10210777

IUPACtris(3,5-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H63P/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18/h19-27H,1-18H3
InChIKeyKSWPSYBRTKSCKE-UHFFFAOYSA-N
MW598.94 g/mol
LogP11.23
Rot. Bonds3

About tris(3,5-ditert-butylphenyl)phosphane

tris(3,5-ditert-butylphenyl)phosphane (PubChem CID 10210777) has the molecular formula C42H63P and a molecular weight of 598.94 g/mol. Its IUPAC name is tris(3,5-ditert-butylphenyl)phosphane.

Molecular Properties

Compound Nametris(3,5-ditert-butylphenyl)phosphane
PubChem CID10210777
Molecular FormulaC42H63P
Molecular Weight598.94 g/mol
Exact Mass598.47
IUPAC Nametris(3,5-ditert-butylphenyl)phosphane
SMILESCC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C42H63P/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18/h19-27H,1-18H3
InChIKeyKSWPSYBRTKSCKE-UHFFFAOYSA-N
XLogP11.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.94
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(3,5-ditert-butylphenyl)phosphane?
The IUPAC name of tris(3,5-ditert-butylphenyl)phosphane (CID 10210777) is tris(3,5-ditert-butylphenyl)phosphane.
What is the SMILES notation for tris(3,5-ditert-butylphenyl)phosphane?
The canonical SMILES for tris(3,5-ditert-butylphenyl)phosphane is CC(C)(C)c1cc(P(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.
What is the InChIKey of tris(3,5-ditert-butylphenyl)phosphane?
The InChIKey is KSWPSYBRTKSCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63P/c1-37(2,3)28-19-29(38(4,5)6)23-34(22-28)43(35-24-30(39(7,8)9)20-31(25-35)40(10,11)12)36-26-32(41(13,14)15)21-33(27-36)42(16,17)18/h19-27H,1-18H3.
What are the key properties of tris(3,5-ditert-butylphenyl)phosphane?
tris(3,5-ditert-butylphenyl)phosphane has a molecular weight of 598.94 g/mol, XLogP of 11.23, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-ditert-butylphenyl)phosphane is sourced from PubChem (CID 10210777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).