1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene

C90H126 — CID 131637875

IUPAC1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
SMILESCCCCC(CC)Cc1ccc(-c2c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c2-c2ccc(CC(CC)CCCC)cc2)cc1
InChIInChI=1S/C90H126/c1-13-25-31-67(19-7)61-73-37-49-79(50-38-73)85-86(80-51-39-74(40-52-80)62-68(20-8)32-26-14-2)88(82-55-43-76(44-56-82)64-70(22-10)34-28-16-4)90(84-59-47-78(48-60-84)66-72(24-12)36-30-18-6)89(83-57-45-77(46-58-83)65-71(23-11)35-29-17-5)87(85)81-53-41-75(42-54-81)63-69(21-9)33-27-15-3/h37-60,67-72H,13-36,61-66H2,1-12H3
InChIKeyJWDUFQTZQJAPJL-UHFFFAOYSA-N
MW1208.00 g/mol
LogP28.24
Rot. Bonds42

About 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene

1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene (PubChem CID 131637875) has the molecular formula C90H126 and a molecular weight of 1208.00 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
PubChem CID131637875
Molecular FormulaC90H126
Molecular Weight1208.00 g/mol
Exact Mass1206.99
IUPAC Name1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
SMILESCCCCC(CC)Cc1ccc(-c2c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c2-c2ccc(CC(CC)CCCC)cc2)cc1
InChIInChI=1S/C90H126/c1-13-25-31-67(19-7)61-73-37-49-79(50-38-73)85-86(80-51-39-74(40-52-80)62-68(20-8)32-26-14-2)88(82-55-43-76(44-56-82)64-70(22-10)34-28-16-4)90(84-59-47-78(48-60-84)66-72(24-12)36-30-18-6)89(83-57-45-77(46-58-83)65-71(23-11)35-29-17-5)87(85)81-53-41-75(42-54-81)63-69(21-9)33-27-15-3/h37-60,67-72H,13-36,61-66H2,1-12H3
InChIKeyJWDUFQTZQJAPJL-UHFFFAOYSA-N
XLogP28.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds42
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001208.00
LogP ≤ 528.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,3,6,8-tetrakis[4-[4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pyrene
CID 102054332
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
1-(2-ethylpentyl)-4-phenylbenzene
CID 90914165
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
1-[2-(chloromethyl)-4-ethyloctyl]-4-methylbenzene
CID 66034803
1-[2-(chloromethyl)hexyl]-4-methylbenzene
CID 66033472
4-(2-butyltetradecyl)phenol
CID 70630098
5-[4-[2-ethyl-4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pentan-1-ol
CID 118152964
4-ethyl-1-(4-methylphenyl)octan-2-ol
CID 63410684
4-(2-butylheptyl)phenol
CID 118370129
4-(2-hexyldecyl)aniline
CID 68751283

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene (CID 131637875) is 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene is CCCCC(CC)Cc1ccc(-c2c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c(-c3ccc(CC(CC)CCCC)cc3)c2-c2ccc(CC(CC)CCCC)cc2)cc1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene?
The InChIKey is JWDUFQTZQJAPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H126/c1-13-25-31-67(19-7)61-73-37-49-79(50-38-73)85-86(80-51-39-74(40-52-80)62-68(20-8)32-26-14-2)88(82-55-43-76(44-56-82)64-70(22-10)34-28-16-4)90(84-59-47-78(48-60-84)66-72(24-12)36-30-18-6)89(83-57-45-77(46-58-83)65-71(23-11)35-29-17-5)87(85)81-53-41-75(42-54-81)63-69(21-9)33-27-15-3/h37-60,67-72H,13-36,61-66H2,1-12H3.
What are the key properties of 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene?
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene has a molecular weight of 1208.00 g/mol, XLogP of 28.24, 42 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene is sourced from PubChem (CID 131637875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).