1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene

C45H64O12P4 — CID 10920093

IUPAC1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
SMILESCCOP(=O)(Cc1ccc(C(c2ccc(CP(=O)(OCC)OCC)cc2)(c2ccc(CP(=O)(OCC)OCC)cc2)c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC
InChIInChI=1S/C45H64O12P4/c1-9-50-58(46,51-10-2)33-37-17-25-41(26-18-37)45(42-27-19-38(20-28-42)34-59(47,52-11-3)53-12-4,43-29-21-39(22-30-43)35-60(48,54-13-5)55-14-6)44-31-23-40(24-32-44)36-61(49,56-15-7)57-16-8/h17-32H,9-16,33-36H2,1-8H3
InChIKeyYNFGGYOXOWFOTR-UHFFFAOYSA-N
MW920.89 g/mol
LogP13.13
Rot. Bonds28

About 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene

1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene (PubChem CID 10920093) has the molecular formula C45H64O12P4 and a molecular weight of 920.89 g/mol. Its IUPAC name is 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene.

Molecular Properties

Compound Name1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
PubChem CID10920093
Molecular FormulaC45H64O12P4
Molecular Weight920.89 g/mol
Exact Mass920.33
IUPAC Name1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene
SMILESCCOP(=O)(Cc1ccc(C(c2ccc(CP(=O)(OCC)OCC)cc2)(c2ccc(CP(=O)(OCC)OCC)cc2)c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC
InChIInChI=1S/C45H64O12P4/c1-9-50-58(46,51-10-2)33-37-17-25-41(26-18-37)45(42-27-19-38(20-28-42)34-59(47,52-11-3)53-12-4,43-29-21-39(22-30-43)35-60(48,54-13-5)55-14-6)44-31-23-40(24-32-44)36-61(49,56-15-7)57-16-8/h17-32H,9-16,33-36H2,1-8H3
InChIKeyYNFGGYOXOWFOTR-UHFFFAOYSA-N
XLogP13.13
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.89
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-(diethoxyphosphorylmethyl)-4-methoxybenzene
CID 4063826
tert-butyl-[[4-(diethoxyphosphorylmethyl)phenyl]methoxy]-dimethylsilane
CID 42600508
4-[4-(diethoxyphosphorylmethyl)phenyl]benzenesulfonyl fluoride
CID 88775092
2-[1H-pyrrol-2-yl-[4-[tris[4-[[ethoxy(methyl)phosphoryl]methyl]phenyl]methyl]phenyl]methyl]-1H-pyrrole
CID 89297003
1-(diethoxyphosphorylmethyl)-4-[[4-(2-methoxyethoxy)phenyl]methyl]benzene
CID 87704919
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
4-(chloromethyl)benzenesulfonyl fluoride;4-(diethoxyphosphorylmethyl)benzenesulfonyl fluoride
CID 88742427
[4-(diethoxyphosphorylmethyl)phenyl] N-ethylcarbamate
CID 130408458
4-(diethoxyphosphorylmethyl)-2-fluoroaniline
CID 86697720
2-[[4-(diethoxyphosphorylmethyl)phenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 58763687
2-amino-N-[4-(diethoxyphosphorylmethyl)phenyl]acetamide;hydrochloride
CID 87467855
2-[5-(diethoxyphosphorylmethyl)-2-pyridinyl]-5-[[ethoxy(methyl)phosphoryl]methyl]pyridine
CID 88887046

Frequently Asked Questions

What is the IUPAC name of 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene?
The IUPAC name of 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene (CID 10920093) is 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene.
What is the SMILES notation for 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene?
The canonical SMILES for 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene is CCOP(=O)(Cc1ccc(C(c2ccc(CP(=O)(OCC)OCC)cc2)(c2ccc(CP(=O)(OCC)OCC)cc2)c2ccc(CP(=O)(OCC)OCC)cc2)cc1)OCC.
What is the InChIKey of 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene?
The InChIKey is YNFGGYOXOWFOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O12P4/c1-9-50-58(46,51-10-2)33-37-17-25-41(26-18-37)45(42-27-19-38(20-28-42)34-59(47,52-11-3)53-12-4,43-29-21-39(22-30-43)35-60(48,54-13-5)55-14-6)44-31-23-40(24-32-44)36-61(49,56-15-7)57-16-8/h17-32H,9-16,33-36H2,1-8H3.
What are the key properties of 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene?
1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene has a molecular weight of 920.89 g/mol, XLogP of 13.13, 28 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethoxyphosphorylmethyl)-4-[tris[4-(diethoxyphosphorylmethyl)phenyl]methyl]benzene is sourced from PubChem (CID 10920093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).