ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate

C98H86O8P2 — CID 130206434

IUPACethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate
SMILESCCOC(=O)CC(C)(c1ccc(OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)(C)C)c1)c1ccc(OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C98H86O8P2/c1-9-100-91(99)68-98(8,77-62-64-89(87(66-77)96(2,3)4)101-107(103-92-79(69-38-18-10-19-39-69)54-34-55-80(92)70-40-20-11-21-41-70)104-93-81(71-42-22-12-23-43-71)56-35-57-82(93)72-44-24-13-25-45-72)78-63-65-90(88(67-78)97(5,6)7)102-108(105-94-83(73-46-26-14-27-47-73)58-36-59-84(94)74-48-28-15-29-49-74)106-95-85(75-50-30-16-31-51-75)60-37-61-86(95)76-52-32-17-33-53-76/h10-67H,9,68H2,1-8H3
InChIKeyZJYSDDUJZZLEHX-UHFFFAOYSA-N
MW1453.71 g/mol
LogP27.40
Rot. Bonds25

About ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate

ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate (PubChem CID 130206434) has the molecular formula C98H86O8P2 and a molecular weight of 1453.71 g/mol. Its IUPAC name is ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate
PubChem CID130206434
Molecular FormulaC98H86O8P2
Molecular Weight1453.71 g/mol
Exact Mass1452.58
IUPAC Nameethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate
SMILESCCOC(=O)CC(C)(c1ccc(OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)(C)C)c1)c1ccc(OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C98H86O8P2/c1-9-100-91(99)68-98(8,77-62-64-89(87(66-77)96(2,3)4)101-107(103-92-79(69-38-18-10-19-39-69)54-34-55-80(92)70-40-20-11-21-41-70)104-93-81(71-42-22-12-23-43-71)56-35-57-82(93)72-44-24-13-25-45-72)78-63-65-90(88(67-78)97(5,6)7)102-108(105-94-83(73-46-26-14-27-47-73)58-36-59-84(94)74-48-28-15-29-49-74)106-95-85(75-50-30-16-31-51-75)60-37-61-86(95)76-52-32-17-33-53-76/h10-67H,9,68H2,1-8H3
InChIKeyZJYSDDUJZZLEHX-UHFFFAOYSA-N
XLogP27.40
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.71
LogP ≤ 527.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate?
The IUPAC name of ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate (CID 130206434) is ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate.
What is the SMILES notation for ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate?
The canonical SMILES for ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate is CCOC(=O)CC(C)(c1ccc(OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)(C)C)c1)c1ccc(OP(Oc2c(-c3ccccc3)cccc2-c2ccccc2)Oc2c(-c3ccccc3)cccc2-c2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate?
The InChIKey is ZJYSDDUJZZLEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H86O8P2/c1-9-100-91(99)68-98(8,77-62-64-89(87(66-77)96(2,3)4)101-107(103-92-79(69-38-18-10-19-39-69)54-34-55-80(92)70-40-20-11-21-41-70)104-93-81(71-42-22-12-23-43-71)56-35-57-82(93)72-44-24-13-25-45-72)78-63-65-90(88(67-78)97(5,6)7)102-108(105-94-83(73-46-26-14-27-47-73)58-36-59-84(94)74-48-28-15-29-49-74)106-95-85(75-50-30-16-31-51-75)60-37-61-86(95)76-52-32-17-33-53-76/h10-67H,9,68H2,1-8H3.
What are the key properties of ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate?
ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate has a molecular weight of 1453.71 g/mol, XLogP of 27.40, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-bis[4-bis(2,6-diphenylphenoxy)phosphanyloxy-3-tert-butylphenyl]butanoate is sourced from PubChem (CID 130206434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).