undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate

C95H158O8P2S2 — CID 101327253

IUPACundecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3cccc(CCCCCCCCCCC)c3)SCCCCCCCCCCCC(=O)OCCCCCCCCCCC)cc2)cc1)Oc1cccc(CCCCCCCCCCC)c1
InChIInChI=1S/C95H158O8P2S2/c1-7-11-15-19-23-29-37-45-53-63-85-65-61-67-91(83-85)102-104(106-81-59-51-43-35-27-31-39-47-55-69-93(96)98-79-57-49-41-33-25-21-17-13-9-3)100-89-75-71-87(72-76-89)95(5,6)88-73-77-90(78-74-88)101-105(103-92-68-62-66-86(84-92)64-54-46-38-30-24-20-16-12-8-2)107-82-60-52-44-36-28-32-40-48-56-70-94(97)99-80-58-50-42-34-26-22-18-14-10-4/h61-62,65-68,71-78,83-84H,7-60,63-64,69-70,79-82H2,1-6H3
InChIKeyGFIIEPDJNGATEI-UHFFFAOYSA-N
MW1554.38 g/mol
LogP32.94
Rot. Bonds76

About undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate

undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate (PubChem CID 101327253) has the molecular formula C95H158O8P2S2 and a molecular weight of 1554.38 g/mol. Its IUPAC name is undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate.

Molecular Properties

Compound Nameundecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate
PubChem CID101327253
Molecular FormulaC95H158O8P2S2
Molecular Weight1554.38 g/mol
Exact Mass1553.09
IUPAC Nameundecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate
SMILESCCCCCCCCCCCOC(=O)CCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3cccc(CCCCCCCCCCC)c3)SCCCCCCCCCCCC(=O)OCCCCCCCCCCC)cc2)cc1)Oc1cccc(CCCCCCCCCCC)c1
InChIInChI=1S/C95H158O8P2S2/c1-7-11-15-19-23-29-37-45-53-63-85-65-61-67-91(83-85)102-104(106-81-59-51-43-35-27-31-39-47-55-69-93(96)98-79-57-49-41-33-25-21-17-13-9-3)100-89-75-71-87(72-76-89)95(5,6)88-73-77-90(78-74-88)101-105(103-92-68-62-66-86(84-92)64-54-46-38-30-24-20-16-12-8-2)107-82-60-52-44-36-28-32-40-48-56-70-94(97)99-80-58-50-42-34-26-22-18-14-10-4/h61-62,65-68,71-78,83-84H,7-60,63-64,69-70,79-82H2,1-6H3
InChIKeyGFIIEPDJNGATEI-UHFFFAOYSA-N
XLogP32.94
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds76
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001554.38
LogP ≤ 532.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate with MolForge

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Related Compounds

pentadecyl 16-[[4-[2-[4-[(16-oxo-16-pentadecoxyhexadecyl)sulfanyl-(3-pentadecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-pentadecylphenoxy)phosphanyl]sulfanylhexadecanoate
CID 101327265
tetradecyl 15-[[4-[2-[4-[(15-oxo-15-tetradecoxypentadecyl)sulfanyl-(4-tetradecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(4-tetradecylphenoxy)phosphanyl]sulfanylpentadecanoate
CID 101327263
tridecyl 14-[[4-[2-[4-[(14-oxo-14-tridecoxytetradecyl)sulfanyl-(2-tridecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(2-tridecylphenoxy)phosphanyl]sulfanyltetradecanoate
CID 101327258
hexadecyl 17-[hexadecoxy-[4-[2-[4-[hexadecoxy-(17-hexadecoxy-17-oxoheptadecyl)sulfanylphosphanyl]oxyphenyl]propan-2-yl]phenoxy]phosphanyl]sulfanylheptadecanoate
CID 101328799
pentyl 5-(3-tert-butylphenyl)pentanoate
CID 174752066
dodecyl 13-bis(2-dodecylphenoxy)phosphanylsulfanyltridecanoate
CID 101318209
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
3-(3-tert-butylphenyl)propyl pentanoate
CID 118040230
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate?
The IUPAC name of undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate (CID 101327253) is undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate.
What is the SMILES notation for undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate?
The canonical SMILES for undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate is CCCCCCCCCCCOC(=O)CCCCCCCCCCCSP(Oc1ccc(C(C)(C)c2ccc(OP(Oc3cccc(CCCCCCCCCCC)c3)SCCCCCCCCCCCC(=O)OCCCCCCCCCCC)cc2)cc1)Oc1cccc(CCCCCCCCCCC)c1.
What is the InChIKey of undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate?
The InChIKey is GFIIEPDJNGATEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H158O8P2S2/c1-7-11-15-19-23-29-37-45-53-63-85-65-61-67-91(83-85)102-104(106-81-59-51-43-35-27-31-39-47-55-69-93(96)98-79-57-49-41-33-25-21-17-13-9-3)100-89-75-71-87(72-76-89)95(5,6)88-73-77-90(78-74-88)101-105(103-92-68-62-66-86(84-92)64-54-46-38-30-24-20-16-12-8-2)107-82-60-52-44-36-28-32-40-48-56-70-94(97)99-80-58-50-42-34-26-22-18-14-10-4/h61-62,65-68,71-78,83-84H,7-60,63-64,69-70,79-82H2,1-6H3.
What are the key properties of undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate?
undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate has a molecular weight of 1554.38 g/mol, XLogP of 32.94, 76 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for undecyl 12-[[4-[2-[4-[(12-oxo-12-undecoxydodecyl)sulfanyl-(3-undecylphenoxy)phosphanyl]oxyphenyl]propan-2-yl]phenoxy]-(3-undecylphenoxy)phosphanyl]sulfanyldodecanoate is sourced from PubChem (CID 101327253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).