2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid

C40H53O2P — CID 68656808

IUPAC2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
SMILESCC(C)(C)c1ccc(-c2ccccc2-c2ccccc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.OPO
InChIInChI=1S/C40H50.H3O2P/c1-37(2,3)27-21-23-33(35(25-27)39(7,8)9)31-19-15-13-17-29(31)30-18-14-16-20-32(30)34-24-22-28(38(4,5)6)26-36(34)40(10,11)12;1-3-2/h13-26H,1-12H3;1-3H
InChIKeyADOHKDHSDUWZBD-UHFFFAOYSA-N
MW596.84 g/mol
LogP11.36
Rot. Bonds3

About 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid

2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid (PubChem CID 68656808) has the molecular formula C40H53O2P and a molecular weight of 596.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid.

Molecular Properties

Compound Name2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
PubChem CID68656808
Molecular FormulaC40H53O2P
Molecular Weight596.84 g/mol
Exact Mass596.38
IUPAC Name2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid
SMILESCC(C)(C)c1ccc(-c2ccccc2-c2ccccc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.OPO
InChIInChI=1S/C40H50.H3O2P/c1-37(2,3)27-21-23-33(35(25-27)39(7,8)9)31-19-15-13-17-29(31)30-18-14-16-20-32(30)34-24-22-28(38(4,5)6)26-36(34)40(10,11)12;1-3-2/h13-26H,1-12H3;1-3H
InChIKeyADOHKDHSDUWZBD-UHFFFAOYSA-N
XLogP11.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.84
LogP ≤ 511.36
H-Bond Donors ≤ 52
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 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid?
The IUPAC name of 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid (CID 68656808) is 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid.
What is the SMILES notation for 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid?
The canonical SMILES for 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid is CC(C)(C)c1ccc(-c2ccccc2-c2ccccc2-c2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.OPO.
What is the InChIKey of 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid?
The InChIKey is ADOHKDHSDUWZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50.H3O2P/c1-37(2,3)27-21-23-33(35(25-27)39(7,8)9)31-19-15-13-17-29(31)30-18-14-16-20-32(30)34-24-22-28(38(4,5)6)26-36(34)40(10,11)12;1-3-2/h13-26H,1-12H3;1-3H.
What are the key properties of 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid?
2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid has a molecular weight of 596.84 g/mol, XLogP of 11.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1-[2-[2-(2,4-ditert-butylphenyl)phenyl]phenyl]benzene;phosphonous acid is sourced from PubChem (CID 68656808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).