3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene

C27H16 — CID 15374358

IUPAC3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
SMILESC(#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43)C1=CC=CC1
InChIInChI=1S/C27H16/c1-2-7-18(6-1)14-15-19-16-17-25-23-12-4-9-20-8-3-11-22(26(20)23)24-13-5-10-21(19)27(24)25/h1-6,8-13,16-17H,7H2
InChIKeyAYHXIXGIYXPBBU-UHFFFAOYSA-N
MW340.43 g/mol
LogP6.97
Rot. Bonds

About 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene

3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene (PubChem CID 15374358) has the molecular formula C27H16 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene.

Molecular Properties

Compound Name3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
PubChem CID15374358
Molecular FormulaC27H16
Molecular Weight340.43 g/mol
Exact Mass340.13
IUPAC Name3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
SMILESC(#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43)C1=CC=CC1
InChIInChI=1S/C27H16/c1-2-7-18(6-1)14-15-19-16-17-25-23-12-4-9-20-8-3-11-22(26(20)23)24-13-5-10-21(19)27(24)25/h1-6,8-13,16-17H,7H2
InChIKeyAYHXIXGIYXPBBU-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 56.97
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

3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310
2-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
3-(2-perylen-3-ylethynyl)phenol
CID 177060021
3-hex-1-ynylperylene
CID 11013017
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
3-octadec-1-ynylperylene
CID 102404974
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
[4-(2-cyclopenta-1,3-dien-1-ylethynyl)phenyl]-phenyldiazene
CID 139241625
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-fluoroperylene
CID 10978520
1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene?
The IUPAC name of 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene (CID 15374358) is 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene.
What is the SMILES notation for 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene?
The canonical SMILES for 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene is C(#Cc1ccc2c3cccc4cccc(c5cccc1c52)c43)C1=CC=CC1.
What is the InChIKey of 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene?
The InChIKey is AYHXIXGIYXPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16/c1-2-7-18(6-1)14-15-19-16-17-25-23-12-4-9-20-8-3-11-22(26(20)23)24-13-5-10-21(19)27(24)25/h1-6,8-13,16-17H,7H2.
What are the key properties of 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene?
3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene has a molecular weight of 340.43 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene is sourced from PubChem (CID 15374358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).