1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene

C48H74 — CID 101111416

IUPAC1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
SMILESC#Cc1cc(CC(CC)CCCC)c(C#Cc2cc(CC(CC)CCCC)ccc2CC(CC)CCCC)cc1CC(CC)CCCC
InChIInChI=1S/C48H74/c1-10-19-23-38(14-5)31-42-27-28-44(32-39(15-6)24-20-11-2)45(35-42)29-30-46-37-47(33-40(16-7)25-21-12-3)43(18-9)36-48(46)34-41(17-8)26-22-13-4/h9,27-28,35-41H,10-17,19-26,31-34H2,1-8H3
InChIKeyLZISIXDZVAAKRV-UHFFFAOYSA-N
MW651.12 g/mol
LogP14.10
Rot. Bonds24

About 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene

1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene (PubChem CID 101111416) has the molecular formula C48H74 and a molecular weight of 651.12 g/mol. Its IUPAC name is 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene.

Molecular Properties

Compound Name1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
PubChem CID101111416
Molecular FormulaC48H74
Molecular Weight651.12 g/mol
Exact Mass650.58
IUPAC Name1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene
SMILESC#Cc1cc(CC(CC)CCCC)c(C#Cc2cc(CC(CC)CCCC)ccc2CC(CC)CCCC)cc1CC(CC)CCCC
InChIInChI=1S/C48H74/c1-10-19-23-38(14-5)31-42-27-28-44(32-39(15-6)24-20-11-2)45(35-42)29-30-46-37-47(33-40(16-7)25-21-12-3)43(18-9)36-48(46)34-41(17-8)26-22-13-4/h9,27-28,35-41H,10-17,19-26,31-34H2,1-8H3
InChIKeyLZISIXDZVAAKRV-UHFFFAOYSA-N
XLogP14.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.12
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
CID 94865694
2-[4-[2-[3,5-bis[2-[2,5-bis(2-ethylheptyl)-4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]-2,5-bis(2-ethylheptyl)phenyl]ethynyl-trimethylsilane
CID 132918194
3,3-bis[2-cyano-4-(2-ethylhexyl)phenyl]prop-2-enoic acid
CID 175286901
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
4-(2-ethylhexyl)benzene-1,2,3-triol
CID 58275156
1-(2-ethylhexyl)-2,4-difluorobenzene;titanium
CID 174433926
1,3,5-tris(2-ethylhexyl)-2-isocyanatobenzene
CID 89120471
1-ethoxy-4-(2-ethylhexyl)benzene
CID 91334560
1-chloro-4-[2-(chloromethyl)-4-ethyloctyl]benzene
CID 66035269
4-ethyl-2-[(4-methylphenyl)methyl]octan-1-amine
CID 55195254
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
1-(2-ethylhexyl)-2-methylbenzene
CID 54294773

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene?
The IUPAC name of 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene (CID 101111416) is 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene.
What is the SMILES notation for 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene?
The canonical SMILES for 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene is C#Cc1cc(CC(CC)CCCC)c(C#Cc2cc(CC(CC)CCCC)ccc2CC(CC)CCCC)cc1CC(CC)CCCC.
What is the InChIKey of 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene?
The InChIKey is LZISIXDZVAAKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74/c1-10-19-23-38(14-5)31-42-27-28-44(32-39(15-6)24-20-11-2)45(35-42)29-30-46-37-47(33-40(16-7)25-21-12-3)43(18-9)36-48(46)34-41(17-8)26-22-13-4/h9,27-28,35-41H,10-17,19-26,31-34H2,1-8H3.
What are the key properties of 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene?
1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene has a molecular weight of 651.12 g/mol, XLogP of 14.10, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,5-bis(2-ethylhexyl)phenyl]ethynyl]-2,5-bis(2-ethylhexyl)-4-ethynylbenzene is sourced from PubChem (CID 101111416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).