2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene

C30H41O3PS — CID 59155818

IUPAC2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene
SMILESCCCOP(=O)(OCCC)c1cc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H41O3PS/c1-9-19-32-34(31,33-20-10-2)26-21-27(22-11-15-24(16-12-22)29(3,4)5)35-28(26)23-13-17-25(18-14-23)30(6,7)8/h11-18,21H,9-10,19-20H2,1-8H3
InChIKeyQOCWQWDFZFOZPK-UHFFFAOYSA-N
MW512.70 g/mol
LogP9.35
Rot. Bonds9

About 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene

2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene (PubChem CID 59155818) has the molecular formula C30H41O3PS and a molecular weight of 512.70 g/mol. Its IUPAC name is 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene.

Molecular Properties

Compound Name2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene
PubChem CID59155818
Molecular FormulaC30H41O3PS
Molecular Weight512.70 g/mol
Exact Mass512.25
IUPAC Name2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene
SMILESCCCOP(=O)(OCCC)c1cc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H41O3PS/c1-9-19-32-34(31,33-20-10-2)26-21-27(22-11-15-24(16-12-22)29(3,4)5)35-28(26)23-13-17-25(18-14-23)30(6,7)8/h11-18,21H,9-10,19-20H2,1-8H3
InChIKeyQOCWQWDFZFOZPK-UHFFFAOYSA-N
XLogP9.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene?
The IUPAC name of 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene (CID 59155818) is 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene.
What is the SMILES notation for 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene?
The canonical SMILES for 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene is CCCOP(=O)(OCCC)c1cc(-c2ccc(C(C)(C)C)cc2)sc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene?
The InChIKey is QOCWQWDFZFOZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41O3PS/c1-9-19-32-34(31,33-20-10-2)26-21-27(22-11-15-24(16-12-22)29(3,4)5)35-28(26)23-13-17-25(18-14-23)30(6,7)8/h11-18,21H,9-10,19-20H2,1-8H3.
What are the key properties of 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene?
2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene has a molecular weight of 512.70 g/mol, XLogP of 9.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(4-tert-butylphenyl)-3-dipropoxyphosphorylthiophene is sourced from PubChem (CID 59155818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).