tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane

C42H63O3PS — CID 175673047

IUPACtris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)c1ccc(OP(=S)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C42H63O3PS/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(47,44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
InChIKeyFROFRJMLQIAIBY-UHFFFAOYSA-N
MW679.00 g/mol
LogP13.23
Rot. Bonds6

About tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane

tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane (PubChem CID 175673047) has the molecular formula C42H63O3PS and a molecular weight of 679.00 g/mol. Its IUPAC name is tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Nametris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
PubChem CID175673047
Molecular FormulaC42H63O3PS
Molecular Weight679.00 g/mol
Exact Mass678.42
IUPAC Nametris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane
SMILESCC(C)(C)c1ccc(OP(=S)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C42H63O3PS/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(47,44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3
InChIKeyFROFRJMLQIAIBY-UHFFFAOYSA-N
XLogP13.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.00
LogP ≤ 513.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,4-ditert-butylphenyl) dihydrogen phosphate;hydrate
CID 172684723
bis(2,4-ditert-butylphenyl) sulfanyl phosphate
CID 173040283
(2,4-ditert-butylphenoxy)-dimethylphosphane
CID 19091733
2,4-ditert-butyl-1-(trifluoromethoxy)benzene
CID 164683677
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
(2,4-ditert-butylphenoxy)-methylphosphane
CID 23594675
(2,4-ditert-butylphenyl) dihydrogen phosphate;(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159327100
(2,4-ditert-butylphenyl) dihydrogen phosphite
CID 159985357
ditert-butyl-(2,4-ditert-butylphenoxy)phosphane
CID 137456665
2,4-ditert-butyl-1-prop-2-ynoxybenzene
CID 50886344
[2-tert-butyl-4-(2-methylbut-3-en-2-yl)phenyl] (2,4-ditert-butylphenyl) hydrogen phosphate
CID 141015068
sodium bis(2,4-ditert-butylphenoxy) phosphate
CID 141264993

Frequently Asked Questions

What is the IUPAC name of tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane (CID 175673047) is tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane is CC(C)(C)c1ccc(OP(=S)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is FROFRJMLQIAIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H63O3PS/c1-37(2,3)28-19-22-34(31(25-28)40(10,11)12)43-46(47,44-35-23-20-29(38(4,5)6)26-32(35)41(13,14)15)45-36-24-21-30(39(7,8)9)27-33(36)42(16,17)18/h19-27H,1-18H3.
What are the key properties of tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane?
tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 679.00 g/mol, XLogP of 13.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-ditert-butylphenoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 175673047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).