2-methyl-4-perylen-3-ylbut-3-yn-2-ol

C25H18O — CID 10640466

IUPAC2-methyl-4-perylen-3-ylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C25H18O/c1-25(2,26)15-14-16-12-13-22-20-10-4-7-17-6-3-9-19(23(17)20)21-11-5-8-18(16)24(21)22/h3-13,26H,1-2H3
InChIKeyWZMAMCSBPOIDMJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP5.86
Rot. Bonds

About 2-methyl-4-perylen-3-ylbut-3-yn-2-ol

2-methyl-4-perylen-3-ylbut-3-yn-2-ol (PubChem CID 10640466) has the molecular formula C25H18O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-4-perylen-3-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name2-methyl-4-perylen-3-ylbut-3-yn-2-ol
PubChem CID10640466
Molecular FormulaC25H18O
Molecular Weight334.42 g/mol
Exact Mass334.14
IUPAC Name2-methyl-4-perylen-3-ylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C25H18O/c1-25(2,26)15-14-16-12-13-22-20-10-4-7-17-6-3-9-19(23(17)20)21-11-5-8-18(16)24(21)22/h3-13,26H,1-2H3
InChIKeyWZMAMCSBPOIDMJ-UHFFFAOYSA-N
XLogP5.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.42
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310
4-(8-iodonaphthalen-1-yl)-2-methylbut-3-yn-2-ol
CID 10735570
3-(2-perylen-3-ylethynyl)phenol
CID 177060021
3-hex-1-ynylperylene
CID 11013017
3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
CID 15374358
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200
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
2-bromo-4-(2-perylen-3-ylethynyl)phenol
CID 177060022
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
4-(5-fluoroquinolin-8-yl)-2-methylbut-3-yn-2-ol
CID 66783994

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-perylen-3-ylbut-3-yn-2-ol?
The IUPAC name of 2-methyl-4-perylen-3-ylbut-3-yn-2-ol (CID 10640466) is 2-methyl-4-perylen-3-ylbut-3-yn-2-ol.
What is the SMILES notation for 2-methyl-4-perylen-3-ylbut-3-yn-2-ol?
The canonical SMILES for 2-methyl-4-perylen-3-ylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 2-methyl-4-perylen-3-ylbut-3-yn-2-ol?
The InChIKey is WZMAMCSBPOIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O/c1-25(2,26)15-14-16-12-13-22-20-10-4-7-17-6-3-9-19(23(17)20)21-11-5-8-18(16)24(21)22/h3-13,26H,1-2H3.
What are the key properties of 2-methyl-4-perylen-3-ylbut-3-yn-2-ol?
2-methyl-4-perylen-3-ylbut-3-yn-2-ol has a molecular weight of 334.42 g/mol, XLogP of 5.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-perylen-3-ylbut-3-yn-2-ol is sourced from PubChem (CID 10640466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).