2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol

C69H108O — CID 87315332

IUPAC2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol
SMILESCCCCc1ccc(C(C)Cc2ccc(O)c(CC(C)c3ccc(CCCC)c(CCCC)c3CCCC)c2CC(C)c2ccc(CCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C69H108O/c1-13-22-31-54-40-44-58(64(37-28-19-7)61(54)34-25-16-4)51(10)48-57-43-47-69(70)68(50-53(12)60-46-42-56(33-24-15-3)63(36-27-18-6)66(60)39-30-21-9)67(57)49-52(11)59-45-41-55(32-23-14-2)62(35-26-17-5)65(59)38-29-20-8/h40-47,51-53,70H,13-39,48-50H2,1-12H3
InChIKeySRVGIKBHHFYSRV-UHFFFAOYSA-N
MW953.62 g/mol
LogP20.51
Rot. Bonds36

About 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol

2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol (PubChem CID 87315332) has the molecular formula C69H108O and a molecular weight of 953.62 g/mol. Its IUPAC name is 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol
PubChem CID87315332
Molecular FormulaC69H108O
Molecular Weight953.62 g/mol
Exact Mass952.84
IUPAC Name2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol
SMILESCCCCc1ccc(C(C)Cc2ccc(O)c(CC(C)c3ccc(CCCC)c(CCCC)c3CCCC)c2CC(C)c2ccc(CCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC
InChIInChI=1S/C69H108O/c1-13-22-31-54-40-44-58(64(37-28-19-7)61(54)34-25-16-4)51(10)48-57-43-47-69(70)68(50-53(12)60-46-42-56(33-24-15-3)63(36-27-18-6)66(60)39-30-21-9)67(57)49-52(11)59-45-41-55(32-23-14-2)62(35-26-17-5)65(59)38-29-20-8/h40-47,51-53,70H,13-39,48-50H2,1-12H3
InChIKeySRVGIKBHHFYSRV-UHFFFAOYSA-N
XLogP20.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.62
LogP ≤ 520.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 67224382
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CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-bis[2-(2-hexylphenyl)propyl]phenol
CID 67225670
2,3-bis[2-(2-nonylphenyl)propyl]phenol
CID 67225737
1,2,3,4-tetrabutylbenzene
CID 11220391
2,3,4-tris[1-(2-butylphenyl)propan-2-yl]phenol
CID 67250240
2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
molybdenum;2,3,4-tri(nonyl)phenol;dihydrochloride
CID 175333196
2,3,4-tris(2-pentoxypropyl)phenol
CID 67180575

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol?
The IUPAC name of 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol (CID 87315332) is 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol.
What is the SMILES notation for 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol?
The canonical SMILES for 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol is CCCCc1ccc(C(C)Cc2ccc(O)c(CC(C)c3ccc(CCCC)c(CCCC)c3CCCC)c2CC(C)c2ccc(CCCC)c(CCCC)c2CCCC)c(CCCC)c1CCCC.
What is the InChIKey of 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol?
The InChIKey is SRVGIKBHHFYSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H108O/c1-13-22-31-54-40-44-58(64(37-28-19-7)61(54)34-25-16-4)51(10)48-57-43-47-69(70)68(50-53(12)60-46-42-56(33-24-15-3)63(36-27-18-6)66(60)39-30-21-9)67(57)49-52(11)59-45-41-55(32-23-14-2)62(35-26-17-5)65(59)38-29-20-8/h40-47,51-53,70H,13-39,48-50H2,1-12H3.
What are the key properties of 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol?
2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol has a molecular weight of 953.62 g/mol, XLogP of 20.51, 36 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol is sourced from PubChem (CID 87315332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).