[2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate

C18H9Br6O4P — CID 19424372

IUPAC[2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(-c2ccc(Br)c(Br)c2Br)c1-c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C18H9Br6O4P/c19-11-6-4-9(15(21)17(11)23)8-2-1-3-13(28-29(25,26)27)14(8)10-5-7-12(20)18(24)16(10)22/h1-7H,(H2,25,26,27)
InChIKeyFEDZHVLRIWCKHV-UHFFFAOYSA-N
MW799.66 g/mol
LogP9.07
Rot. Bonds4

About [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate

[2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate (PubChem CID 19424372) has the molecular formula C18H9Br6O4P and a molecular weight of 799.66 g/mol. Its IUPAC name is [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate
PubChem CID19424372
Molecular FormulaC18H9Br6O4P
Molecular Weight799.66 g/mol
Exact Mass793.53
IUPAC Name[2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate
SMILESO=P(O)(O)Oc1cccc(-c2ccc(Br)c(Br)c2Br)c1-c1ccc(Br)c(Br)c1Br
InChIInChI=1S/C18H9Br6O4P/c19-11-6-4-9(15(21)17(11)23)8-2-1-3-13(28-29(25,26)27)14(8)10-5-7-12(20)18(24)16(10)22/h1-7H,(H2,25,26,27)
InChIKeyFEDZHVLRIWCKHV-UHFFFAOYSA-N
XLogP9.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.66
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate?
The IUPAC name of [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate (CID 19424372) is [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate is O=P(O)(O)Oc1cccc(-c2ccc(Br)c(Br)c2Br)c1-c1ccc(Br)c(Br)c1Br.
What is the InChIKey of [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate?
The InChIKey is FEDZHVLRIWCKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br6O4P/c19-11-6-4-9(15(21)17(11)23)8-2-1-3-13(28-29(25,26)27)14(8)10-5-7-12(20)18(24)16(10)22/h1-7H,(H2,25,26,27).
What are the key properties of [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate?
[2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate has a molecular weight of 799.66 g/mol, XLogP of 9.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(2,3,4-tribromophenyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 19424372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).