3-(3,3-dimethylbut-1-ynyl)perylene

C26H20 — CID 102420310

IUPAC3-(3,3-dimethylbut-1-ynyl)perylene
SMILESCC(C)(C)C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H20/c1-26(2,3)16-15-17-13-14-23-21-11-5-8-18-7-4-10-20(24(18)21)22-12-6-9-19(17)25(22)23/h4-14H,1-3H3
InChIKeyDWAPEFBQZXYBJP-UHFFFAOYSA-N
MW332.45 g/mol
LogP7.13
Rot. Bonds

About 3-(3,3-dimethylbut-1-ynyl)perylene

3-(3,3-dimethylbut-1-ynyl)perylene (PubChem CID 102420310) has the molecular formula C26H20 and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(3,3-dimethylbut-1-ynyl)perylene.

Molecular Properties

Compound Name3-(3,3-dimethylbut-1-ynyl)perylene
PubChem CID102420310
Molecular FormulaC26H20
Molecular Weight332.45 g/mol
Exact Mass332.16
IUPAC Name3-(3,3-dimethylbut-1-ynyl)perylene
SMILESCC(C)(C)C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C26H20/c1-26(2,3)16-15-17-13-14-23-21-11-5-8-18-7-4-10-20(24(18)21)22-12-6-9-19(17)25(22)23/h4-14H,1-3H3
InChIKeyDWAPEFBQZXYBJP-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
CID 15374358
3-hex-1-ynylperylene
CID 11013017
3-octadec-1-ynylperylene
CID 102404974
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
CID 101207272
3-(2-perylen-3-ylethynyl)phenol
CID 177060021
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
3-fluoroperylene
CID 10978520
2-bromo-4-(2-perylen-3-ylethynyl)phenol
CID 177060022
butane;perylene
CID 159762170

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbut-1-ynyl)perylene?
The IUPAC name of 3-(3,3-dimethylbut-1-ynyl)perylene (CID 102420310) is 3-(3,3-dimethylbut-1-ynyl)perylene.
What is the SMILES notation for 3-(3,3-dimethylbut-1-ynyl)perylene?
The canonical SMILES for 3-(3,3-dimethylbut-1-ynyl)perylene is CC(C)(C)C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-(3,3-dimethylbut-1-ynyl)perylene?
The InChIKey is DWAPEFBQZXYBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20/c1-26(2,3)16-15-17-13-14-23-21-11-5-8-18-7-4-10-20(24(18)21)22-12-6-9-19(17)25(22)23/h4-14H,1-3H3.
What are the key properties of 3-(3,3-dimethylbut-1-ynyl)perylene?
3-(3,3-dimethylbut-1-ynyl)perylene has a molecular weight of 332.45 g/mol, XLogP of 7.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbut-1-ynyl)perylene is sourced from PubChem (CID 102420310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).