tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate

C84H111O4P — CID 88655611

IUPACtris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate
SMILESC/C(=C\c1ccc(COP(=O)(OCc2ccc(/C=C(\C)c3cc4c(cc3CC(C)C)C(C)(C)CCC4(C)C)cc2)OCc2ccc(/C=C(\C)c3cc4c(cc3CC(C)C)C(C)(C)CCC4(C)C)cc2)cc1)c1cc2c(cc1CC(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C84H111O4P/c1-55(2)40-67-46-73-76(82(16,17)37-34-79(73,10)11)49-70(67)58(7)43-61-22-28-64(29-23-61)52-86-89(85,87-53-65-30-24-62(25-31-65)44-59(8)71-50-77-74(47-68(71)41-56(3)4)80(12,13)35-38-83(77,18)19)88-54-66-32-26-63(27-33-66)45-60(9)72-51-78-75(48-69(72)42-57(5)6)81(14,15)36-39-84(78,20)21/h22-33,43-51,55-57H,34-42,52-54H2,1-21H3/b58-43+,59-44+,60-45+
InChIKeyWVEGHXQHRHSXHS-VDWMVRMZSA-N
MW1215.78 g/mol
LogP24.07
Rot. Bonds21

About tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate

tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate (PubChem CID 88655611) has the molecular formula C84H111O4P and a molecular weight of 1215.78 g/mol. Its IUPAC name is tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate.

Molecular Properties

Compound Nametris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate
PubChem CID88655611
Molecular FormulaC84H111O4P
Molecular Weight1215.78 g/mol
Exact Mass1214.82
IUPAC Nametris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate
SMILESC/C(=C\c1ccc(COP(=O)(OCc2ccc(/C=C(\C)c3cc4c(cc3CC(C)C)C(C)(C)CCC4(C)C)cc2)OCc2ccc(/C=C(\C)c3cc4c(cc3CC(C)C)C(C)(C)CCC4(C)C)cc2)cc1)c1cc2c(cc1CC(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C84H111O4P/c1-55(2)40-67-46-73-76(82(16,17)37-34-79(73,10)11)49-70(67)58(7)43-61-22-28-64(29-23-61)52-86-89(85,87-53-65-30-24-62(25-31-65)44-59(8)71-50-77-74(47-68(71)41-56(3)4)80(12,13)35-38-83(77,18)19)88-54-66-32-26-63(27-33-66)45-60(9)72-51-78-75(48-69(72)42-57(5)6)81(14,15)36-39-84(78,20)21/h22-33,43-51,55-57H,34-42,52-54H2,1-21H3/b58-43+,59-44+,60-45+
InChIKeyWVEGHXQHRHSXHS-VDWMVRMZSA-N
XLogP24.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001215.78
LogP ≤ 524.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate?
The IUPAC name of tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate (CID 88655611) is tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate.
What is the SMILES notation for tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate?
The canonical SMILES for tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate is C/C(=C\c1ccc(COP(=O)(OCc2ccc(/C=C(\C)c3cc4c(cc3CC(C)C)C(C)(C)CCC4(C)C)cc2)OCc2ccc(/C=C(\C)c3cc4c(cc3CC(C)C)C(C)(C)CCC4(C)C)cc2)cc1)c1cc2c(cc1CC(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate?
The InChIKey is WVEGHXQHRHSXHS-VDWMVRMZSA-N. The full InChI is InChI=1S/C84H111O4P/c1-55(2)40-67-46-73-76(82(16,17)37-34-79(73,10)11)49-70(67)58(7)43-61-22-28-64(29-23-61)52-86-89(85,87-53-65-30-24-62(25-31-65)44-59(8)71-50-77-74(47-68(71)41-56(3)4)80(12,13)35-38-83(77,18)19)88-54-66-32-26-63(27-33-66)45-60(9)72-51-78-75(48-69(72)42-57(5)6)81(14,15)36-39-84(78,20)21/h22-33,43-51,55-57H,34-42,52-54H2,1-21H3/b58-43+,59-44+,60-45+.
What are the key properties of tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate?
tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate has a molecular weight of 1215.78 g/mol, XLogP of 24.07, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-[(E)-2-[5,5,8,8-tetramethyl-3-(2-methylpropyl)-6,7-dihydronaphthalen-2-yl]prop-1-enyl]phenyl]methyl] phosphate is sourced from PubChem (CID 88655611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).