tris(2-octadecylnaphthalen-1-yl) phosphate

C84H129O4P — CID 139785035

IUPACtris(2-octadecylnaphthalen-1-yl) phosphate
SMILESCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1OP(=O)(Oc1c(CCCCCCCCCCCCCCCCCC)ccc2ccccc12)Oc1c(CCCCCCCCCCCCCCCCCC)ccc2ccccc12
InChIInChI=1S/C84H129O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-76-70-67-73-58-52-55-64-79(73)82(76)86-89(85,87-83-77(71-68-74-59-53-56-65-80(74)83)62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)88-84-78(72-69-75-60-54-57-66-81(75)84)63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-60,64-72H,4-51,61-63H2,1-3H3
InChIKeyBACVAMVPCFNDEP-UHFFFAOYSA-N
MW1233.93 g/mol
LogP29.20
Rot. Bonds57

About tris(2-octadecylnaphthalen-1-yl) phosphate

tris(2-octadecylnaphthalen-1-yl) phosphate (PubChem CID 139785035) has the molecular formula C84H129O4P and a molecular weight of 1233.93 g/mol. Its IUPAC name is tris(2-octadecylnaphthalen-1-yl) phosphate.

Molecular Properties

Compound Nametris(2-octadecylnaphthalen-1-yl) phosphate
PubChem CID139785035
Molecular FormulaC84H129O4P
Molecular Weight1233.93 g/mol
Exact Mass1232.96
IUPAC Nametris(2-octadecylnaphthalen-1-yl) phosphate
SMILESCCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1OP(=O)(Oc1c(CCCCCCCCCCCCCCCCCC)ccc2ccccc12)Oc1c(CCCCCCCCCCCCCCCCCC)ccc2ccccc12
InChIInChI=1S/C84H129O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-76-70-67-73-58-52-55-64-79(73)82(76)86-89(85,87-83-77(71-68-74-59-53-56-65-80(74)83)62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)88-84-78(72-69-75-60-54-57-66-81(75)84)63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-60,64-72H,4-51,61-63H2,1-3H3
InChIKeyBACVAMVPCFNDEP-UHFFFAOYSA-N
XLogP29.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds57
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.93
LogP ≤ 529.20
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

(2-octylnaphthalen-1-yl) hydrogen sulfite
CID 155147504
1-tetradecylnaphthalene
CID 14402128
(2-nonylphenyl) bis(2-octylphenyl) phosphate
CID 71349653
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1,2-didecylnaphthalene
CID 22410831
2-decyl-1-methylnaphthalene
CID 154261310
1,2-di(icosyl)naphthalene
CID 90782201
2-hexadecylnaphthalene-1-carbaldehyde
CID 141208229
1-hexyl-4-propylnaphthalene
CID 173269452
CID 66933436
CID 66933436
2-undecylnaphthalen-1-ol
CID 139729579
2-hexyl-1-propylnaphthalene
CID 173300538

Frequently Asked Questions

What is the IUPAC name of tris(2-octadecylnaphthalen-1-yl) phosphate?
The IUPAC name of tris(2-octadecylnaphthalen-1-yl) phosphate (CID 139785035) is tris(2-octadecylnaphthalen-1-yl) phosphate.
What is the SMILES notation for tris(2-octadecylnaphthalen-1-yl) phosphate?
The canonical SMILES for tris(2-octadecylnaphthalen-1-yl) phosphate is CCCCCCCCCCCCCCCCCCc1ccc2ccccc2c1OP(=O)(Oc1c(CCCCCCCCCCCCCCCCCC)ccc2ccccc12)Oc1c(CCCCCCCCCCCCCCCCCC)ccc2ccccc12.
What is the InChIKey of tris(2-octadecylnaphthalen-1-yl) phosphate?
The InChIKey is BACVAMVPCFNDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H129O4P/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-76-70-67-73-58-52-55-64-79(73)82(76)86-89(85,87-83-77(71-68-74-59-53-56-65-80(74)83)62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)88-84-78(72-69-75-60-54-57-66-81(75)84)63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h52-60,64-72H,4-51,61-63H2,1-3H3.
What are the key properties of tris(2-octadecylnaphthalen-1-yl) phosphate?
tris(2-octadecylnaphthalen-1-yl) phosphate has a molecular weight of 1233.93 g/mol, XLogP of 29.20, 57 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-octadecylnaphthalen-1-yl) phosphate is sourced from PubChem (CID 139785035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).