tris(1,1-diphenyltridecyl) phosphate

C75H105O4P — CID 87921329

IUPACtris(1,1-diphenyltridecyl) phosphate
SMILESCCCCCCCCCCCCC(OP(=O)(OC(CCCCCCCCCCCC)(c1ccccc1)c1ccccc1)OC(CCCCCCCCCCCC)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C75H105O4P/c1-4-7-10-13-16-19-22-25-28-49-64-73(67-52-37-31-38-53-67,68-54-39-32-40-55-68)77-80(76,78-74(69-56-41-33-42-57-69,70-58-43-34-44-59-70)65-50-29-26-23-20-17-14-11-8-5-2)79-75(71-60-45-35-46-61-71,72-62-47-36-48-63-72)66-51-30-27-24-21-18-15-12-9-6-3/h31-48,52-63H,4-30,49-51,64-66H2,1-3H3
InChIKeyKVUPXRWTDVVYDJ-UHFFFAOYSA-N
MW1101.63 g/mol
LogP23.91
Rot. Bonds45

About tris(1,1-diphenyltridecyl) phosphate

tris(1,1-diphenyltridecyl) phosphate (PubChem CID 87921329) has the molecular formula C75H105O4P and a molecular weight of 1101.63 g/mol. Its IUPAC name is tris(1,1-diphenyltridecyl) phosphate.

Molecular Properties

Compound Nametris(1,1-diphenyltridecyl) phosphate
PubChem CID87921329
Molecular FormulaC75H105O4P
Molecular Weight1101.63 g/mol
Exact Mass1100.78
IUPAC Nametris(1,1-diphenyltridecyl) phosphate
SMILESCCCCCCCCCCCCC(OP(=O)(OC(CCCCCCCCCCCC)(c1ccccc1)c1ccccc1)OC(CCCCCCCCCCCC)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C75H105O4P/c1-4-7-10-13-16-19-22-25-28-49-64-73(67-52-37-31-38-53-67,68-54-39-32-40-55-68)77-80(76,78-74(69-56-41-33-42-57-69,70-58-43-34-44-59-70)65-50-29-26-23-20-17-14-11-8-5-2)79-75(71-60-45-35-46-61-71,72-62-47-36-48-63-72)66-51-30-27-24-21-18-15-12-9-6-3/h31-48,52-63H,4-30,49-51,64-66H2,1-3H3
InChIKeyKVUPXRWTDVVYDJ-UHFFFAOYSA-N
XLogP23.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.63
LogP ≤ 523.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
1,1-diphenyldodecan-1-amine
CID 19925745
1,1-diphenylhexoxy-bis(sulfanyl)phosphane
CID 54190731
15-phenylnonacosan-15-ylbenzene
CID 141310981
1,1-diphenylhexan-1-amine
CID 20568221
1-diethoxyphosphoryl-1-phenyldodecan-1-ol
CID 135062703
7-(7-phenyltridecan-7-ylperoxy)tridecan-7-ylbenzene
CID 154126549
5-butylhexadecan-5-ylbenzene
CID 173084700
2-phenylheptan-2-yloxysilane
CID 173162133
(1-chloro-2-phenylundecan-2-yl)benzene
CID 152536169
1-(1,1-diphenyldodecoxy)ethyl dihydrogen phosphite
CID 21499219
(8-nonyl-8-phenylheptadecyl) dihydrogen phosphate
CID 141475545

Frequently Asked Questions

What is the IUPAC name of tris(1,1-diphenyltridecyl) phosphate?
The IUPAC name of tris(1,1-diphenyltridecyl) phosphate (CID 87921329) is tris(1,1-diphenyltridecyl) phosphate.
What is the SMILES notation for tris(1,1-diphenyltridecyl) phosphate?
The canonical SMILES for tris(1,1-diphenyltridecyl) phosphate is CCCCCCCCCCCCC(OP(=O)(OC(CCCCCCCCCCCC)(c1ccccc1)c1ccccc1)OC(CCCCCCCCCCCC)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tris(1,1-diphenyltridecyl) phosphate?
The InChIKey is KVUPXRWTDVVYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H105O4P/c1-4-7-10-13-16-19-22-25-28-49-64-73(67-52-37-31-38-53-67,68-54-39-32-40-55-68)77-80(76,78-74(69-56-41-33-42-57-69,70-58-43-34-44-59-70)65-50-29-26-23-20-17-14-11-8-5-2)79-75(71-60-45-35-46-61-71,72-62-47-36-48-63-72)66-51-30-27-24-21-18-15-12-9-6-3/h31-48,52-63H,4-30,49-51,64-66H2,1-3H3.
What are the key properties of tris(1,1-diphenyltridecyl) phosphate?
tris(1,1-diphenyltridecyl) phosphate has a molecular weight of 1101.63 g/mol, XLogP of 23.91, 45 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1-diphenyltridecyl) phosphate is sourced from PubChem (CID 87921329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).