1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene

C84H124O6P2 — CID 141173851

IUPAC1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene
SMILESCCCCc1ccc(OP(=O)(Oc2ccc(CCCC)c(CCCC)c2CCCC)c2ccc(-c3ccc(P(=O)(Oc4ccc(CCCC)c(CCCC)c4CCCC)Oc4ccc(CCCC)c(CCCC)c4CCCC)cc3)cc2)c(CCCC)c1CCCC
InChIInChI=1S/C84H124O6P2/c1-13-25-37-67-53-61-81(77(45-33-21-9)73(67)41-29-17-5)87-91(85,88-82-62-54-68(38-26-14-2)74(42-30-18-6)78(82)46-34-22-10)71-57-49-65(50-58-71)66-51-59-72(60-52-66)92(86,89-83-63-55-69(39-27-15-3)75(43-31-19-7)79(83)47-35-23-11)90-84-64-56-70(40-28-16-4)76(44-32-20-8)80(84)48-36-24-12/h49-64H,13-48H2,1-12H3
InChIKeyUXHGVGLVNAFVDZ-UHFFFAOYSA-N
MW1291.86 g/mol
LogP25.42
Rot. Bonds47

About 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene

1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene (PubChem CID 141173851) has the molecular formula C84H124O6P2 and a molecular weight of 1291.86 g/mol. Its IUPAC name is 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene.

Molecular Properties

Compound Name1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene
PubChem CID141173851
Molecular FormulaC84H124O6P2
Molecular Weight1291.86 g/mol
Exact Mass1290.89
IUPAC Name1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene
SMILESCCCCc1ccc(OP(=O)(Oc2ccc(CCCC)c(CCCC)c2CCCC)c2ccc(-c3ccc(P(=O)(Oc4ccc(CCCC)c(CCCC)c4CCCC)Oc4ccc(CCCC)c(CCCC)c4CCCC)cc3)cc2)c(CCCC)c1CCCC
InChIInChI=1S/C84H124O6P2/c1-13-25-37-67-53-61-81(77(45-33-21-9)73(67)41-29-17-5)87-91(85,88-82-62-54-68(38-26-14-2)74(42-30-18-6)78(82)46-34-22-10)71-57-49-65(50-58-71)66-51-59-72(60-52-66)92(86,89-83-63-55-69(39-27-15-3)75(43-31-19-7)79(83)47-35-23-11)90-84-64-56-70(40-28-16-4)76(44-32-20-8)80(84)48-36-24-12/h49-64H,13-48H2,1-12H3
InChIKeyUXHGVGLVNAFVDZ-UHFFFAOYSA-N
XLogP25.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.86
LogP ≤ 525.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4-tetrabutylbenzene
CID 11220391
tris(2,3,4-tributylphenyl) borate
CID 68718164
dihydroxy-sulfanylidene-(2,3,4-trihexylphenoxy)-λ5-phosphane
CID 23331135
1-bis(2-propylphenoxy)phosphoryl-2,3-dibutylbenzene
CID 87672742
1,2-dibutyl-3-dipropoxyphosphorylbenzene
CID 87672568
(2,3,4-tributylphenyl) (2,3,4-trimethylphenyl) carbonate
CID 67180491
(3,4-dibutyl-2-methylphenoxy)phosphane
CID 91430477
[2,3,4-tri(nonyl)phenyl] hydrogen sulfite
CID 154149359
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
(2,3,4-tripentylphenyl) dihydrogen phosphite
CID 141324371
2-[2-[2-[2-(2,3,4-tributylphenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 23465356
1-butyl-2-[(2-butylphenoxy)-(2-butylphenyl)phosphoryl]oxybenzene
CID 141046812

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene?
The IUPAC name of 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene (CID 141173851) is 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene.
What is the SMILES notation for 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene?
The canonical SMILES for 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene is CCCCc1ccc(OP(=O)(Oc2ccc(CCCC)c(CCCC)c2CCCC)c2ccc(-c3ccc(P(=O)(Oc4ccc(CCCC)c(CCCC)c4CCCC)Oc4ccc(CCCC)c(CCCC)c4CCCC)cc3)cc2)c(CCCC)c1CCCC.
What is the InChIKey of 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene?
The InChIKey is UXHGVGLVNAFVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H124O6P2/c1-13-25-37-67-53-61-81(77(45-33-21-9)73(67)41-29-17-5)87-91(85,88-82-62-54-68(38-26-14-2)74(42-30-18-6)78(82)46-34-22-10)71-57-49-65(50-58-71)66-51-59-72(60-52-66)92(86,89-83-63-55-69(39-27-15-3)75(43-31-19-7)79(83)47-35-23-11)90-84-64-56-70(40-28-16-4)76(44-32-20-8)80(84)48-36-24-12/h49-64H,13-48H2,1-12H3.
What are the key properties of 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene?
1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene has a molecular weight of 1291.86 g/mol, XLogP of 25.42, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-bis(2,3,4-tributylphenoxy)phosphorylphenyl]phenyl]-(2,3,4-tributylphenoxy)phosphoryl]oxy-2,3,4-tributylbenzene is sourced from PubChem (CID 141173851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).