1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene

C28H34 — CID 59872093

IUPAC1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene
SMILESCCC#Cc1c(C)c(C)c(C#Cc2c(C)c(C)c(CC)c(C)c2C)c(C)c1C
InChIInChI=1S/C28H34/c1-11-13-14-26-21(7)23(9)28(24(10)22(26)8)16-15-27-19(5)17(3)25(12-2)18(4)20(27)6/h11-12H2,1-10H3
InChIKeyGQQNSTNYANCXIW-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.88
Rot. Bonds1

About 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene

1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene (PubChem CID 59872093) has the molecular formula C28H34 and a molecular weight of 370.58 g/mol. Its IUPAC name is 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene.

Molecular Properties

Compound Name1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene
PubChem CID59872093
Molecular FormulaC28H34
Molecular Weight370.58 g/mol
Exact Mass370.27
IUPAC Name1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene
SMILESCCC#Cc1c(C)c(C)c(C#Cc2c(C)c(C)c(CC)c(C)c2C)c(C)c1C
InChIInChI=1S/C28H34/c1-11-13-14-26-21(7)23(9)28(24(10)22(26)8)16-15-27-19(5)17(3)25(12-2)18(4)20(27)6/h11-12H2,1-10H3
InChIKeyGQQNSTNYANCXIW-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.88
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-ethyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene
CID 59872066
9-but-1-ynyl-10-ethylphenanthrene
CID 53427875
1-ethyl-2,3,5,6-tetramethyl-4-[(2,3,4,5,6-pentamethylphenyl)methyl]benzene
CID 20685020
1-ethyl-4-(fluoromethyl)-2,3,5,6-tetramethylbenzene;fluoromethane
CID 91195776
2-but-1-ynyl-1-(2-but-1-ynyl-4-chloro-3-methylphenoxy)-4-chloro-3-methylbenzene
CID 70541294
4,5-diethyl-3,6-dimethylbenzene-1,2-diamine
CID 174838412
1,4-diethyl-2,3,5-trimethyl-6-propan-2-ylbenzene
CID 91325088
1,2,3-tribromo-5-ethyl-4,6-dimethylbenzene
CID 87780827
1-tert-butyl-3-ethyl-2,4,5,6-tetramethylbenzene
CID 177164179
3-but-1-ynyl-2-methylphenol
CID 67543871
1-but-1-ynyl-4-ethyl-2-methylbenzene
CID 145401256
3-(2,3,5,6-tetramethylphenyl)prop-2-yne-1-thiol
CID 169487656

Frequently Asked Questions

What is the IUPAC name of 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene?
The IUPAC name of 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene (CID 59872093) is 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene.
What is the SMILES notation for 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene?
The canonical SMILES for 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene is CCC#Cc1c(C)c(C)c(C#Cc2c(C)c(C)c(CC)c(C)c2C)c(C)c1C.
What is the InChIKey of 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene?
The InChIKey is GQQNSTNYANCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34/c1-11-13-14-26-21(7)23(9)28(24(10)22(26)8)16-15-27-19(5)17(3)25(12-2)18(4)20(27)6/h11-12H2,1-10H3.
What are the key properties of 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene?
1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene has a molecular weight of 370.58 g/mol, XLogP of 6.88, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-ynyl-4-[2-(4-ethyl-2,3,5,6-tetramethylphenyl)ethynyl]-2,3,5,6-tetramethylbenzene is sourced from PubChem (CID 59872093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).