tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite

C99H99O3P — CID 87216610

IUPACtris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite
SMILESC=CCc1ccc(-c2c(CC=C)ccc(OP(Oc3ccc(CC=C)c(-c4ccc(CC=C)cc4CC=C)c3-c3ccc(CC=C)cc3CC=C)Oc3ccc(CC=C)c(-c4ccc(CC=C)cc4CC=C)c3-c3ccc(CC=C)cc3CC=C)c2-c2ccc(CC=C)cc2CC=C)c(CC=C)c1
InChIInChI=1S/C99H99O3P/c1-16-31-70-46-55-85(79(64-70)40-25-10)94-76(37-22-7)52-61-91(97(94)88-58-49-73(34-19-4)67-82(88)43-28-13)100-103(101-92-62-53-77(38-23-8)95(86-56-47-71(32-17-2)65-80(86)41-26-11)98(92)89-59-50-74(35-20-5)68-83(89)44-29-14)102-93-63-54-78(39-24-9)96(87-57-48-72(33-18-3)66-81(87)42-27-12)99(93)90-60-51-75(36-21-6)69-84(90)45-30-15/h16-30,46-69H,1-15,31-45H2
InChIKeyHZFHTYHGTCNIME-UHFFFAOYSA-N
MW1367.85 g/mol
LogP26.38
Rot. Bonds42

About tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite

tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite (PubChem CID 87216610) has the molecular formula C99H99O3P and a molecular weight of 1367.85 g/mol. Its IUPAC name is tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite.

Molecular Properties

Compound Nametris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite
PubChem CID87216610
Molecular FormulaC99H99O3P
Molecular Weight1367.85 g/mol
Exact Mass1366.73
IUPAC Nametris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite
SMILESC=CCc1ccc(-c2c(CC=C)ccc(OP(Oc3ccc(CC=C)c(-c4ccc(CC=C)cc4CC=C)c3-c3ccc(CC=C)cc3CC=C)Oc3ccc(CC=C)c(-c4ccc(CC=C)cc4CC=C)c3-c3ccc(CC=C)cc3CC=C)c2-c2ccc(CC=C)cc2CC=C)c(CC=C)c1
InChIInChI=1S/C99H99O3P/c1-16-31-70-46-55-85(79(64-70)40-25-10)94-76(37-22-7)52-61-91(97(94)88-58-49-73(34-19-4)67-82(88)43-28-13)100-103(101-92-62-53-77(38-23-8)95(86-56-47-71(32-17-2)65-80(86)41-26-11)98(92)89-59-50-74(35-20-5)68-83(89)44-29-14)102-93-63-54-78(39-24-9)96(87-57-48-72(33-18-3)66-81(87)42-27-12)99(93)90-60-51-75(36-21-6)69-84(90)45-30-15/h16-30,46-69H,1-15,31-45H2
InChIKeyHZFHTYHGTCNIME-UHFFFAOYSA-N
XLogP26.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001367.85
LogP ≤ 526.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite?
The IUPAC name of tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite (CID 87216610) is tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite.
What is the SMILES notation for tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite?
The canonical SMILES for tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite is C=CCc1ccc(-c2c(CC=C)ccc(OP(Oc3ccc(CC=C)c(-c4ccc(CC=C)cc4CC=C)c3-c3ccc(CC=C)cc3CC=C)Oc3ccc(CC=C)c(-c4ccc(CC=C)cc4CC=C)c3-c3ccc(CC=C)cc3CC=C)c2-c2ccc(CC=C)cc2CC=C)c(CC=C)c1.
What is the InChIKey of tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite?
The InChIKey is HZFHTYHGTCNIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H99O3P/c1-16-31-70-46-55-85(79(64-70)40-25-10)94-76(37-22-7)52-61-91(97(94)88-58-49-73(34-19-4)67-82(88)43-28-13)100-103(101-92-62-53-77(38-23-8)95(86-56-47-71(32-17-2)65-80(86)41-26-11)98(92)89-59-50-74(35-20-5)68-83(89)44-29-14)102-93-63-54-78(39-24-9)96(87-57-48-72(33-18-3)66-81(87)42-27-12)99(93)90-60-51-75(36-21-6)69-84(90)45-30-15/h16-30,46-69H,1-15,31-45H2.
What are the key properties of tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite?
tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite has a molecular weight of 1367.85 g/mol, XLogP of 26.38, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2,3-bis[2,4-bis(prop-2-enyl)phenyl]-4-prop-2-enylphenyl] phosphite is sourced from PubChem (CID 87216610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).