biphenylene;bis(dibutyl hydrogen phosphate)

C28H46O8P2 — CID 87094154

IUPACbiphenylene;bis(dibutyl hydrogen phosphate)
SMILESCCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.c1ccc2c(c1)-c1ccccc1-2
InChIInChI=1S/C12H8.2C8H19O4P/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;2*1-3-5-7-11-13(9,10)12-8-6-4-2/h1-8H;2*3-8H2,1-2H3,(H,9,10)
InChIKeyHBMAANAFGRBYSM-UHFFFAOYSA-N
MW572.62 g/mol
LogP8.77
Rot. Bonds16

About biphenylene;bis(dibutyl hydrogen phosphate)

biphenylene;bis(dibutyl hydrogen phosphate) (PubChem CID 87094154) has the molecular formula C28H46O8P2 and a molecular weight of 572.62 g/mol. Its IUPAC name is biphenylene;bis(dibutyl hydrogen phosphate).

Molecular Properties

Compound Namebiphenylene;bis(dibutyl hydrogen phosphate)
PubChem CID87094154
Molecular FormulaC28H46O8P2
Molecular Weight572.62 g/mol
Exact Mass572.27
IUPAC Namebiphenylene;bis(dibutyl hydrogen phosphate)
SMILESCCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.c1ccc2c(c1)-c1ccccc1-2
InChIInChI=1S/C12H8.2C8H19O4P/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;2*1-3-5-7-11-13(9,10)12-8-6-4-2/h1-8H;2*3-8H2,1-2H3,(H,9,10)
InChIKeyHBMAANAFGRBYSM-UHFFFAOYSA-N
XLogP8.77
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of biphenylene;bis(dibutyl hydrogen phosphate)?
The IUPAC name of biphenylene;bis(dibutyl hydrogen phosphate) (CID 87094154) is biphenylene;bis(dibutyl hydrogen phosphate).
What is the SMILES notation for biphenylene;bis(dibutyl hydrogen phosphate)?
The canonical SMILES for biphenylene;bis(dibutyl hydrogen phosphate) is CCCCOP(=O)(O)OCCCC.CCCCOP(=O)(O)OCCCC.c1ccc2c(c1)-c1ccccc1-2.
What is the InChIKey of biphenylene;bis(dibutyl hydrogen phosphate)?
The InChIKey is HBMAANAFGRBYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8.2C8H19O4P/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11;2*1-3-5-7-11-13(9,10)12-8-6-4-2/h1-8H;2*3-8H2,1-2H3,(H,9,10).
What are the key properties of biphenylene;bis(dibutyl hydrogen phosphate)?
biphenylene;bis(dibutyl hydrogen phosphate) has a molecular weight of 572.62 g/mol, XLogP of 8.77, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for biphenylene;bis(dibutyl hydrogen phosphate) is sourced from PubChem (CID 87094154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).