dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate

C90H90O24P6 — CID 59780370

IUPACdibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC1C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C90H90O24P6/c91-115(97-61-73-37-13-1-14-38-73,98-62-74-39-15-2-16-40-74)109-85-86(110-116(92,99-63-75-41-17-3-18-42-75)100-64-76-43-19-4-20-44-76)88(112-118(94,103-67-79-49-25-7-26-50-79)104-68-80-51-27-8-28-52-80)90(114-120(96,107-71-83-57-33-11-34-58-83)108-72-84-59-35-12-36-60-84)89(113-119(95,105-69-81-53-29-9-30-54-81)106-70-82-55-31-10-32-56-82)87(85)111-117(93,101-65-77-45-21-5-22-46-77)102-66-78-47-23-6-24-48-78/h1-60,85-90H,61-72H2
InChIKeyGWJDWRQSNJIBAE-UHFFFAOYSA-N
MW1741.53 g/mol
LogP23.56
Rot. Bonds48

About dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate

dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate (PubChem CID 59780370) has the molecular formula C90H90O24P6 and a molecular weight of 1741.53 g/mol. Its IUPAC name is dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate.

Molecular Properties

Compound Namedibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate
PubChem CID59780370
Molecular FormulaC90H90O24P6
Molecular Weight1741.53 g/mol
Exact Mass1740.42
IUPAC Namedibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate
SMILESO=P(OCc1ccccc1)(OCc1ccccc1)OC1C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C1OP(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C90H90O24P6/c91-115(97-61-73-37-13-1-14-38-73,98-62-74-39-15-2-16-40-74)109-85-86(110-116(92,99-63-75-41-17-3-18-42-75)100-64-76-43-19-4-20-44-76)88(112-118(94,103-67-79-49-25-7-26-50-79)104-68-80-51-27-8-28-52-80)90(114-120(96,107-71-83-57-33-11-34-58-83)108-72-84-59-35-12-36-60-84)89(113-119(95,105-69-81-53-29-9-30-54-81)106-70-82-55-31-10-32-56-82)87(85)111-117(93,101-65-77-45-21-5-22-46-77)102-66-78-47-23-6-24-48-78/h1-60,85-90H,61-72H2
InChIKeyGWJDWRQSNJIBAE-UHFFFAOYSA-N
XLogP23.56
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001741.53
LogP ≤ 523.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate?
The IUPAC name of dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate (CID 59780370) is dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate.
What is the SMILES notation for dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate?
The canonical SMILES for dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)OC1C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OP(=O)(OCc2ccccc2)OCc2ccccc2)C1OP(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate?
The InChIKey is GWJDWRQSNJIBAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H90O24P6/c91-115(97-61-73-37-13-1-14-38-73,98-62-74-39-15-2-16-40-74)109-85-86(110-116(92,99-63-75-41-17-3-18-42-75)100-64-76-43-19-4-20-44-76)88(112-118(94,103-67-79-49-25-7-26-50-79)104-68-80-51-27-8-28-52-80)90(114-120(96,107-71-83-57-33-11-34-58-83)108-72-84-59-35-12-36-60-84)89(113-119(95,105-69-81-53-29-9-30-54-81)106-70-82-55-31-10-32-56-82)87(85)111-117(93,101-65-77-45-21-5-22-46-77)102-66-78-47-23-6-24-48-78/h1-60,85-90H,61-72H2.
What are the key properties of dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate?
dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate has a molecular weight of 1741.53 g/mol, XLogP of 23.56, 48 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [2,3,4,5,6-pentakis[bis(phenylmethoxy)phosphoryloxy]cyclohexyl] phosphate is sourced from PubChem (CID 59780370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).