[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene

C42H56O7P2 — CID 22392105

IUPAC[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
SMILESCC(C)(CCCCOCCCCC(C)(C)P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H56O7P2/c1-41(2,50(43,46-33-37-21-9-5-10-22-37)47-34-38-23-11-6-12-24-38)29-17-19-31-45-32-20-18-30-42(3,4)51(44,48-35-39-25-13-7-14-26-39)49-36-40-27-15-8-16-28-40/h5-16,21-28H,17-20,29-36H2,1-4H3
InChIKeyWUPPEFFRMFDOBZ-UHFFFAOYSA-N
MW734.85 g/mol
LogP12.15
Rot. Bonds24

About [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene

[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene (PubChem CID 22392105) has the molecular formula C42H56O7P2 and a molecular weight of 734.85 g/mol. Its IUPAC name is [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene.

Molecular Properties

Compound Name[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
PubChem CID22392105
Molecular FormulaC42H56O7P2
Molecular Weight734.85 g/mol
Exact Mass734.35
IUPAC Name[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
SMILESCC(C)(CCCCOCCCCC(C)(C)P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C42H56O7P2/c1-41(2,50(43,46-33-37-21-9-5-10-22-37)47-34-38-23-11-6-12-24-38)29-17-19-31-45-32-20-18-30-42(3,4)51(44,48-35-39-25-13-7-14-26-39)49-36-40-27-15-8-16-28-40/h5-16,21-28H,17-20,29-36H2,1-4H3
InChIKeyWUPPEFFRMFDOBZ-UHFFFAOYSA-N
XLogP12.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.85
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[[5-[4-bis(phenylmethoxy)phosphoryl-4-methylpentoxy]-2-methylpentan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 22392102
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
[[bromo(difluoro)methyl]-phenylmethoxyphosphoryl]oxymethylbenzene
CID 19751870
3-methyl-18-phenylmethoxyoctadec-1-en-3-ol
CID 15606204
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
[phenylmethoxy(2,2,4,4-tetramethylpentan-3-yl)phosphoryl]oxymethylbenzene
CID 173485287
(4-diethoxyphosphoryl-4-ethoxy-4-phosphorosobutoxy)methylbenzene
CID 87872148
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
benzyl tert-butyl hydrogen phosphate
CID 140989025
1-bis(phenylmethoxy)phosphoryl-2,2-dimethylpropan-1-one
CID 23002023
2-bromo-2-chloro-6-phenylmethoxyhexanoic acid
CID 70458473

Frequently Asked Questions

What is the IUPAC name of [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The IUPAC name of [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene (CID 22392105) is [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene.
What is the SMILES notation for [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The canonical SMILES for [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene is CC(C)(CCCCOCCCCC(C)(C)P(=O)(OCc1ccccc1)OCc1ccccc1)P(=O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
The InChIKey is WUPPEFFRMFDOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O7P2/c1-41(2,50(43,46-33-37-21-9-5-10-22-37)47-34-38-23-11-6-12-24-38)29-17-19-31-45-32-20-18-30-42(3,4)51(44,48-35-39-25-13-7-14-26-39)49-36-40-27-15-8-16-28-40/h5-16,21-28H,17-20,29-36H2,1-4H3.
What are the key properties of [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene?
[[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene has a molecular weight of 734.85 g/mol, XLogP of 12.15, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-[5-bis(phenylmethoxy)phosphoryl-5-methylhexoxy]-2-methylhexan-2-yl]-phenylmethoxyphosphoryl]oxymethylbenzene is sourced from PubChem (CID 22392105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).