biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)

C44H46O8P2 — CID 23499722

IUPACbiphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)
SMILESCc1ccc(OP(=O)(O)Oc2ccc(C)cc2C)c(C)c1.Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2C)c(C)c1.c1ccc2c(c1)-c1ccccc1-2
InChIInChI=1S/2C16H19O4P.C12H8/c2*1-11-5-7-15(13(3)9-11)19-21(17,18)20-16-8-6-12(2)10-14(16)4;1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h2*5-10H,1-4H3,(H,17,18);1-8H
InChIKeyXFEPXXNTLUMRRV-UHFFFAOYSA-N
MW764.79 g/mol
LogP12.29
Rot. Bonds8

About biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)

biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate) (PubChem CID 23499722) has the molecular formula C44H46O8P2 and a molecular weight of 764.79 g/mol. Its IUPAC name is biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate).

Molecular Properties

Compound Namebiphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)
PubChem CID23499722
Molecular FormulaC44H46O8P2
Molecular Weight764.79 g/mol
Exact Mass764.27
IUPAC Namebiphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)
SMILESCc1ccc(OP(=O)(O)Oc2ccc(C)cc2C)c(C)c1.Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2C)c(C)c1.c1ccc2c(c1)-c1ccccc1-2
InChIInChI=1S/2C16H19O4P.C12H8/c2*1-11-5-7-15(13(3)9-11)19-21(17,18)20-16-8-6-12(2)10-14(16)4;1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h2*5-10H,1-4H3,(H,17,18);1-8H
InChIKeyXFEPXXNTLUMRRV-UHFFFAOYSA-N
XLogP12.29
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.79
LogP ≤ 512.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dichloro (2,4-dimethylphenyl) phosphate
CID 141025955
[(2,4-dimethylphenoxy)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 18983505
bis(2,4-dimethylphenyl) (2,4,6-trimethylphenyl) phosphate
CID 3086236
(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate
CID 139980273
N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909269
(4-methylphenyl)-(4-methyl-2-phenylphenoxy)phosphinic acid
CID 87624270
2-(2,4-dimethylphenoxy)phenol
CID 91665530
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
2-(2,4-dimethylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4500297
2-chloro-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909280
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305
2-(2,4-dimethylphenoxy)-N-methylacetamide
CID 965410

Frequently Asked Questions

What is the IUPAC name of biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)?
The IUPAC name of biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate) (CID 23499722) is biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate).
What is the SMILES notation for biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)?
The canonical SMILES for biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate) is Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2C)c(C)c1.Cc1ccc(OP(=O)(O)Oc2ccc(C)cc2C)c(C)c1.c1ccc2c(c1)-c1ccccc1-2.
What is the InChIKey of biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)?
The InChIKey is XFEPXXNTLUMRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19O4P.C12H8/c2*1-11-5-7-15(13(3)9-11)19-21(17,18)20-16-8-6-12(2)10-14(16)4;1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h2*5-10H,1-4H3,(H,17,18);1-8H.
What are the key properties of biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate)?
biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate) has a molecular weight of 764.79 g/mol, XLogP of 12.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for biphenylene;bis(bis(2,4-dimethylphenyl) hydrogen phosphate) is sourced from PubChem (CID 23499722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).