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147199-84-6 | 1-Undecanol, 11-[pentakis[(4-pentylphenyl)ethynyl]phenoxy]- (9CI)
CAS No: 147199-84-6 Catalog No: AG001EOM MDL No:
Product Description
Catalog Number:
AG001EOM
Chemical Name:
1-Undecanol, 11-[pentakis[(4-pentylphenyl)ethynyl]phenoxy]- (9CI)
CAS Number:
147199-84-6
Molecular Formula:
C82H98O2
Molecular Weight:
1115.6543
IUPAC Name:
11-[2,3,4,5,6-pentakis[2-(4-pentylphenyl)ethynyl]phenoxy]undecan-1-ol
InChI:
InChI=1S/C82H98O2/c1-6-11-23-30-67-35-45-72(46-36-67)55-60-77-78(61-56-73-47-37-68(38-48-73)31-24-12-7-2)80(63-58-75-51-41-70(42-52-75)33-26-14-9-4)82(84-66-29-22-20-18-16-17-19-21-28-65-83)81(64-59-76-53-43-71(44-54-76)34-27-15-10-5)79(77)62-57-74-49-39-69(40-50-74)32-25-13-8-3/h35-54,83H,6-34,65-66H2,1-5H3
InChI Key:
QSHWOQJAVQUAQR-UHFFFAOYSA-N
SMILES:
CCCCCc1ccc(cc1)C#Cc1c(OCCCCCCCCCCCO)c(C#Cc2ccc(cc2)CCCCC)c(c(c1C#Cc1ccc(cc1)CCCCC)C#Cc1ccc(cc1)CCCCC)C#Cc1ccc(cc1)CCCCC
Properties
Complexity:
1940
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1114.757g/mol
Formal Charge:
0
Heavy Atom Count:
84
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
1115.684g/mol
Monoisotopic Mass:
1114.757g/mol
Rotatable Bond Count:
42
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
27.6
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