tris(10-cyclodecylanthracen-9-yl) phosphite

C72H81O3P — CID 54426025

IUPACtris(10-cyclodecylanthracen-9-yl) phosphite
SMILESc1ccc2c(C3CCCCCCCCC3)c3ccccc3c(OP(Oc3c4ccccc4c(C4CCCCCCCCC4)c4ccccc34)Oc3c4ccccc4c(C4CCCCCCCCC4)c4ccccc34)c2c1
InChIInChI=1S/C72H81O3P/c1-4-10-16-34-52(35-17-11-5-1)67-55-40-22-28-46-61(55)70(62-47-29-23-41-56(62)67)73-76(74-71-63-48-30-24-42-57(63)68(58-43-25-31-49-64(58)71)53-36-18-12-6-2-7-13-19-37-53)75-72-65-50-32-26-44-59(65)69(60-45-27-33-51-66(60)72)54-38-20-14-8-3-9-15-21-39-54/h22-33,40-54H,1-21,34-39H2
InChIKeyWEDGIYFCSMJGTP-UHFFFAOYSA-N
MW1025.41 g/mol
LogP23.19
Rot. Bonds9

About tris(10-cyclodecylanthracen-9-yl) phosphite

tris(10-cyclodecylanthracen-9-yl) phosphite (PubChem CID 54426025) has the molecular formula C72H81O3P and a molecular weight of 1025.41 g/mol. Its IUPAC name is tris(10-cyclodecylanthracen-9-yl) phosphite.

Molecular Properties

Compound Nametris(10-cyclodecylanthracen-9-yl) phosphite
PubChem CID54426025
Molecular FormulaC72H81O3P
Molecular Weight1025.41 g/mol
Exact Mass1024.59
IUPAC Nametris(10-cyclodecylanthracen-9-yl) phosphite
SMILESc1ccc2c(C3CCCCCCCCC3)c3ccccc3c(OP(Oc3c4ccccc4c(C4CCCCCCCCC4)c4ccccc34)Oc3c4ccccc4c(C4CCCCCCCCC4)c4ccccc34)c2c1
InChIInChI=1S/C72H81O3P/c1-4-10-16-34-52(35-17-11-5-1)67-55-40-22-28-46-61(55)70(62-47-29-23-41-56(62)67)73-76(74-71-63-48-30-24-42-57(63)68(58-43-25-31-49-64(58)71)53-36-18-12-6-2-7-13-19-37-53)75-72-65-50-32-26-44-59(65)69(60-45-27-33-51-66(60)72)54-38-20-14-8-3-9-15-21-39-54/h22-33,40-54H,1-21,34-39H2
InChIKeyWEDGIYFCSMJGTP-UHFFFAOYSA-N
XLogP23.19
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.41
LogP ≤ 523.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(10-cyclodecylanthracen-9-yl) phosphite?
The IUPAC name of tris(10-cyclodecylanthracen-9-yl) phosphite (CID 54426025) is tris(10-cyclodecylanthracen-9-yl) phosphite.
What is the SMILES notation for tris(10-cyclodecylanthracen-9-yl) phosphite?
The canonical SMILES for tris(10-cyclodecylanthracen-9-yl) phosphite is c1ccc2c(C3CCCCCCCCC3)c3ccccc3c(OP(Oc3c4ccccc4c(C4CCCCCCCCC4)c4ccccc34)Oc3c4ccccc4c(C4CCCCCCCCC4)c4ccccc34)c2c1.
What is the InChIKey of tris(10-cyclodecylanthracen-9-yl) phosphite?
The InChIKey is WEDGIYFCSMJGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H81O3P/c1-4-10-16-34-52(35-17-11-5-1)67-55-40-22-28-46-61(55)70(62-47-29-23-41-56(62)67)73-76(74-71-63-48-30-24-42-57(63)68(58-43-25-31-49-64(58)71)53-36-18-12-6-2-7-13-19-37-53)75-72-65-50-32-26-44-59(65)69(60-45-27-33-51-66(60)72)54-38-20-14-8-3-9-15-21-39-54/h22-33,40-54H,1-21,34-39H2.
What are the key properties of tris(10-cyclodecylanthracen-9-yl) phosphite?
tris(10-cyclodecylanthracen-9-yl) phosphite has a molecular weight of 1025.41 g/mol, XLogP of 23.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(10-cyclodecylanthracen-9-yl) phosphite is sourced from PubChem (CID 54426025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).