(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate

C21H15Br6O4P — CID 88755851

IUPAC(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate
SMILESCC(C)c1ccccc1OP(=O)(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C21H15Br6O4P/c1-11(2)12-5-3-4-6-15(12)29-32(28,30-16-9-7-13(22)18(24)20(16)26)31-17-10-8-14(23)19(25)21(17)27/h3-11H,1-2H3
InChIKeyFFGDFDRCEKVSSQ-UHFFFAOYSA-N
MW841.74 g/mol
LogP11.03
Rot. Bonds7

About (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate

(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate (PubChem CID 88755851) has the molecular formula C21H15Br6O4P and a molecular weight of 841.74 g/mol. Its IUPAC name is (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate.

Molecular Properties

Compound Name(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate
PubChem CID88755851
Molecular FormulaC21H15Br6O4P
Molecular Weight841.74 g/mol
Exact Mass835.58
IUPAC Name(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate
SMILESCC(C)c1ccccc1OP(=O)(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br
InChIInChI=1S/C21H15Br6O4P/c1-11(2)12-5-3-4-6-15(12)29-32(28,30-16-9-7-13(22)18(24)20(16)26)31-17-10-8-14(23)19(25)21(17)27/h3-11H,1-2H3
InChIKeyFFGDFDRCEKVSSQ-UHFFFAOYSA-N
XLogP11.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.74
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-diphenylphosphoryloxy-2-propan-2-ylbenzene
CID 118862439
dibutyl (2-propan-2-ylphenyl) phosphate
CID 68581735
tris(2-bromo-3-chlorophenyl) phosphate
CID 87948325
[2-[1-(2-diphenoxyphosphoryloxyphenyl)propyl]phenyl] diphenyl phosphate
CID 54005902
ethane;1-methoxy-2-propan-2-ylbenzene
CID 144548142
ethane;1-methoxy-2-propan-2-ylbenzene
CID 142030907
hydroxy-oxo-(2-propan-2-ylphenoxy)phosphanium
CID 172760226
bis(2-bromophenyl) phenyl phosphate
CID 154206613
1-[3-bromo-4-(2-propan-2-ylphenoxy)phenyl]ethanamine
CID 63533635
(2-propan-2-ylphenoxy)methyl dihydrogen phosphate
CID 141133004
CID 174515144
CID 174515144
5-bromo-4-(2-propan-2-ylphenoxy)-1H-pyrimidin-6-one
CID 114676052

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate?
The IUPAC name of (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate (CID 88755851) is (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate.
What is the SMILES notation for (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate?
The canonical SMILES for (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate is CC(C)c1ccccc1OP(=O)(Oc1ccc(Br)c(Br)c1Br)Oc1ccc(Br)c(Br)c1Br.
What is the InChIKey of (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate?
The InChIKey is FFGDFDRCEKVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br6O4P/c1-11(2)12-5-3-4-6-15(12)29-32(28,30-16-9-7-13(22)18(24)20(16)26)31-17-10-8-14(23)19(25)21(17)27/h3-11H,1-2H3.
What are the key properties of (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate?
(2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate has a molecular weight of 841.74 g/mol, XLogP of 11.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-ylphenyl) bis(2,3,4-tribromophenyl) phosphate is sourced from PubChem (CID 88755851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).