bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid

C44H43OP — CID 67686837

IUPACbis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)-c2ccccc2-3)cc1.CC(C)(C)c1ccc(-c2ccc3c(c2)-c2ccccc2-3)cc1.OP
InChIInChI=1S/2C22H20.H3OP/c2*1-22(2,3)17-11-8-15(9-12-17)16-10-13-20-18-6-4-5-7-19(18)21(20)14-16;1-2/h2*4-14H,1-3H3;1H,2H2
InChIKeyWTRARLGZCGJHBR-UHFFFAOYSA-N
MW618.80 g/mol
LogP12.37
Rot. Bonds2

About bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid

bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid (PubChem CID 67686837) has the molecular formula C44H43OP and a molecular weight of 618.80 g/mol. Its IUPAC name is bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid.

Molecular Properties

Compound Namebis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid
PubChem CID67686837
Molecular FormulaC44H43OP
Molecular Weight618.80 g/mol
Exact Mass618.31
IUPAC Namebis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid
SMILESCC(C)(C)c1ccc(-c2ccc3c(c2)-c2ccccc2-3)cc1.CC(C)(C)c1ccc(-c2ccc3c(c2)-c2ccccc2-3)cc1.OP
InChIInChI=1S/2C22H20.H3OP/c2*1-22(2,3)17-11-8-15(9-12-17)16-10-13-20-18-6-4-5-7-19(18)21(20)14-16;1-2/h2*4-14H,1-3H3;1H,2H2
InChIKeyWTRARLGZCGJHBR-UHFFFAOYSA-N
XLogP12.37
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 512.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid?
The IUPAC name of bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid (CID 67686837) is bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid.
What is the SMILES notation for bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid?
The canonical SMILES for bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid is CC(C)(C)c1ccc(-c2ccc3c(c2)-c2ccccc2-3)cc1.CC(C)(C)c1ccc(-c2ccc3c(c2)-c2ccccc2-3)cc1.OP.
What is the InChIKey of bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid?
The InChIKey is WTRARLGZCGJHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20.H3OP/c2*1-22(2,3)17-11-8-15(9-12-17)16-10-13-20-18-6-4-5-7-19(18)21(20)14-16;1-2/h2*4-14H,1-3H3;1H,2H2.
What are the key properties of bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid?
bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid has a molecular weight of 618.80 g/mol, XLogP of 12.37, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-tert-butylphenyl)biphenylene);phosphinous acid is sourced from PubChem (CID 67686837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).