[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate

C27H25O4P — CID 174999552

IUPAC[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate
SMILESCc1ccccc1-c1ccc(OP(=O)(O)O)c(-c2ccccc2C)c1-c1ccccc1C
InChIInChI=1S/C27H25O4P/c1-18-10-4-7-13-21(18)24-16-17-25(31-32(28,29)30)27(23-15-9-6-12-20(23)3)26(24)22-14-8-5-11-19(22)2/h4-17H,1-3H3,(H2,28,29,30)
InChIKeyCRYKGGYBSXIMSD-UHFFFAOYSA-N
MW444.47 g/mol
LogP7.08
Rot. Bonds5

About [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate

[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate (PubChem CID 174999552) has the molecular formula C27H25O4P and a molecular weight of 444.47 g/mol. Its IUPAC name is [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate
PubChem CID174999552
Molecular FormulaC27H25O4P
Molecular Weight444.47 g/mol
Exact Mass444.15
IUPAC Name[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate
SMILESCc1ccccc1-c1ccc(OP(=O)(O)O)c(-c2ccccc2C)c1-c1ccccc1C
InChIInChI=1S/C27H25O4P/c1-18-10-4-7-13-21(18)24-16-17-25(31-32(28,29)30)27(23-15-9-6-12-20(23)3)26(24)22-14-8-5-11-19(22)2/h4-17H,1-3H3,(H2,28,29,30)
InChIKeyCRYKGGYBSXIMSD-UHFFFAOYSA-N
XLogP7.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-methylphenyl)phenyl] dihydrogen phosphate
CID 141033820
1,1'-biphenyl;(2-methylphenyl) dihydrogen phosphate
CID 174514664
2-(2-hydroxyphenyl)-3-(2-methylphenyl)phenol;phosphoric acid
CID 174454896
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
(2-phenylphenyl) dihydrogen phosphate
CID 19371408
1-methyl-2-phenylbenzene;phosphoric acid
CID 159087333
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
(4-methylphenyl) dihydrogen phosphate;1,2-xylene
CID 175436066
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
(2,3-diphenyl-4-propan-2-ylphenyl) dihydrogen phosphate
CID 150021932
[2,3-bis(2-nonylphenyl)phenyl] dihydrogen phosphate
CID 18698880
methyl-(2-methylphenoxy)phosphinic acid
CID 13143305

Frequently Asked Questions

What is the IUPAC name of [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate (CID 174999552) is [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate is Cc1ccccc1-c1ccc(OP(=O)(O)O)c(-c2ccccc2C)c1-c1ccccc1C.
What is the InChIKey of [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate?
The InChIKey is CRYKGGYBSXIMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25O4P/c1-18-10-4-7-13-21(18)24-16-17-25(31-32(28,29)30)27(23-15-9-6-12-20(23)3)26(24)22-14-8-5-11-19(22)2/h4-17H,1-3H3,(H2,28,29,30).
What are the key properties of [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate?
[2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate has a molecular weight of 444.47 g/mol, XLogP of 7.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-tris(2-methylphenyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 174999552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).