(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate

C26H31O4P — CID 172697050

IUPAC(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate
SMILESCC(C)CCCCC(OP(=O)(O)Oc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31O4P/c1-22(2)14-12-13-21-26(23-15-6-3-7-16-23,24-17-8-4-9-18-24)30-31(27,28)29-25-19-10-5-11-20-25/h3-11,15-20,22H,12-14,21H2,1-2H3,(H,27,28)
InChIKeyCLORPTGLHBDKIZ-UHFFFAOYSA-N
MW438.50 g/mol
LogP7.34
Rot. Bonds11

About (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate

(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate (PubChem CID 172697050) has the molecular formula C26H31O4P and a molecular weight of 438.50 g/mol. Its IUPAC name is (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate.

Molecular Properties

Compound Name(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate
PubChem CID172697050
Molecular FormulaC26H31O4P
Molecular Weight438.50 g/mol
Exact Mass438.20
IUPAC Name(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate
SMILESCC(C)CCCCC(OP(=O)(O)Oc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H31O4P/c1-22(2)14-12-13-21-26(23-15-6-3-7-16-23,24-17-8-4-9-18-24)30-31(27,28)29-25-19-10-5-11-20-25/h3-11,15-20,22H,12-14,21H2,1-2H3,(H,27,28)
InChIKeyCLORPTGLHBDKIZ-UHFFFAOYSA-N
XLogP7.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6-methyl-1,1-diphenylheptoxy)-oxophosphanium
CID 154061823
phenyl 2,4,4-trimethylpentan-2-yl hydrogen phosphate
CID 20505103
tris(1,1-diphenyltridecyl) phosphate
CID 87921329
hydroxy-(6-methyl-1,1-diphenylheptyl)-oxophosphanium
CID 172710427
[2-methyl-1,1-bis(2-phenylphenyl)propyl] phenyl hydrogen phosphate
CID 68743374
diphenyl hydrogen phosphate;dihydrate
CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
CID 172751224
diphenyl hydrogen phosphate;silane
CID 175425543
6-methyl-2,2-diphenylheptanoic acid
CID 141362939
chloroform;diphenyl hydrogen phosphate
CID 174899919
4,4-dihydroxybutyl phenyl hydrogen phosphate
CID 175686334
(8-hydroxy-2,14-diphenyl-14-phosphonooxypentadecan-2-yl) dihydrogen phosphate
CID 59660096

Frequently Asked Questions

What is the IUPAC name of (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate?
The IUPAC name of (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate (CID 172697050) is (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate.
What is the SMILES notation for (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate?
The canonical SMILES for (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate is CC(C)CCCCC(OP(=O)(O)Oc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate?
The InChIKey is CLORPTGLHBDKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31O4P/c1-22(2)14-12-13-21-26(23-15-6-3-7-16-23,24-17-8-4-9-18-24)30-31(27,28)29-25-19-10-5-11-20-25/h3-11,15-20,22H,12-14,21H2,1-2H3,(H,27,28).
What are the key properties of (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate?
(6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate has a molecular weight of 438.50 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1,1-diphenylheptyl) phenyl hydrogen phosphate is sourced from PubChem (CID 172697050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).