2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin

C36H60OSn — CID 160778767

IUPAC2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
SMILESCC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CCCC[Sn]CCCC
InChIInChI=1S/C28H42O.2C4H9.Sn/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)29-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;2*1-3-4-2;/h13-18H,1-12H3;2*1,3-4H2,2H3;
InChIKeySAHKMZZHANOPTA-UHFFFAOYSA-N
MW627.59 g/mol
LogP11.80
Rot. Bonds8

About 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin

2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin (PubChem CID 160778767) has the molecular formula C36H60OSn and a molecular weight of 627.59 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin.

Molecular Properties

Compound Name2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
PubChem CID160778767
Molecular FormulaC36H60OSn
Molecular Weight627.59 g/mol
Exact Mass628.37
IUPAC Name2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin
SMILESCC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CCCC[Sn]CCCC
InChIInChI=1S/C28H42O.2C4H9.Sn/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)29-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;2*1-3-4-2;/h13-18H,1-12H3;2*1,3-4H2,2H3;
InChIKeySAHKMZZHANOPTA-UHFFFAOYSA-N
XLogP11.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin?
The IUPAC name of 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin (CID 160778767) is 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin.
What is the SMILES notation for 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin?
The canonical SMILES for 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin is CC(C)(C)c1ccc(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.CCCC[Sn]CCCC.
What is the InChIKey of 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin?
The InChIKey is SAHKMZZHANOPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O.2C4H9.Sn/c1-25(2,3)19-13-15-23(21(17-19)27(7,8)9)29-24-16-14-20(26(4,5)6)18-22(24)28(10,11)12;2*1-3-4-2;/h13-18H,1-12H3;2*1,3-4H2,2H3;.
What are the key properties of 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin?
2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin has a molecular weight of 627.59 g/mol, XLogP of 11.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-(2,4-ditert-butylphenoxy)benzene;dibutyltin is sourced from PubChem (CID 160778767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).