1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene

C81H129O12P3 — CID 101261324

IUPAC1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2c(CP(=O)(OCC)OCC)c(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c(CP(=O)(OCC)OCC)c(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c2CP(=O)(OCC)OCC)cc1
InChIInChI=1S/C81H129O12P3/c1-10-19-22-25-28-31-34-37-40-43-64-85-73-55-46-70(47-56-73)52-61-76-79(67-94(82,88-13-4)89-14-5)77(62-53-71-48-57-74(58-49-71)86-65-44-41-38-35-32-29-26-23-20-11-2)81(69-96(84,92-17-8)93-18-9)78(80(76)68-95(83,90-15-6)91-16-7)63-54-72-50-59-75(60-51-72)87-66-45-42-39-36-33-30-27-24-21-12-3/h46-63H,10-45,64-69H2,1-9H3/b61-52+,62-53+,63-54+
InChIKeyJTDYETMSHAWQQV-MVKFJLQVSA-N
MW1387.83 g/mol
LogP26.40
Rot. Bonds60

About 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene

1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene (PubChem CID 101261324) has the molecular formula C81H129O12P3 and a molecular weight of 1387.83 g/mol. Its IUPAC name is 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene.

Molecular Properties

Compound Name1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
PubChem CID101261324
Molecular FormulaC81H129O12P3
Molecular Weight1387.83 g/mol
Exact Mass1386.87
IUPAC Name1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2c(CP(=O)(OCC)OCC)c(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c(CP(=O)(OCC)OCC)c(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c2CP(=O)(OCC)OCC)cc1
InChIInChI=1S/C81H129O12P3/c1-10-19-22-25-28-31-34-37-40-43-64-85-73-55-46-70(47-56-73)52-61-76-79(67-94(82,88-13-4)89-14-5)77(62-53-71-48-57-74(58-49-71)86-65-44-41-38-35-32-29-26-23-20-11-2)81(69-96(84,92-17-8)93-18-9)78(80(76)68-95(83,90-15-6)91-16-7)63-54-72-50-59-75(60-51-72)87-66-45-42-39-36-33-30-27-24-21-12-3/h46-63H,10-45,64-69H2,1-9H3/b61-52+,62-53+,63-54+
InChIKeyJTDYETMSHAWQQV-MVKFJLQVSA-N
XLogP26.40
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds60
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001387.83
LogP ≤ 526.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
CID 102099512
ethoxy-[[6-[(E)-2-(4-hexadecoxyphenyl)ethenyl]-3-pyridinyl]methyl]phosphinic acid
CID 101010649
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
(E)-3-(4-nonoxyphenyl)prop-2-enal
CID 87527028
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
4-icosoxybenzaldehyde
CID 23127488
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene?
The IUPAC name of 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene (CID 101261324) is 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene.
What is the SMILES notation for 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene?
The canonical SMILES for 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene is CCCCCCCCCCCCOc1ccc(/C=C/c2c(CP(=O)(OCC)OCC)c(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c(CP(=O)(OCC)OCC)c(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)c2CP(=O)(OCC)OCC)cc1.
What is the InChIKey of 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene?
The InChIKey is JTDYETMSHAWQQV-MVKFJLQVSA-N. The full InChI is InChI=1S/C81H129O12P3/c1-10-19-22-25-28-31-34-37-40-43-64-85-73-55-46-70(47-56-73)52-61-76-79(67-94(82,88-13-4)89-14-5)77(62-53-71-48-57-74(58-49-71)86-65-44-41-38-35-32-29-26-23-20-11-2)81(69-96(84,92-17-8)93-18-9)78(80(76)68-95(83,90-15-6)91-16-7)63-54-72-50-59-75(60-51-72)87-66-45-42-39-36-33-30-27-24-21-12-3/h46-63H,10-45,64-69H2,1-9H3/b61-52+,62-53+,63-54+.
What are the key properties of 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene?
1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene has a molecular weight of 1387.83 g/mol, XLogP of 26.40, 60 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(diethoxyphosphorylmethyl)-2,4,6-tris[(E)-2-(4-dodecoxyphenyl)ethenyl]benzene is sourced from PubChem (CID 101261324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).