1,8-diethynylpyrene

C20H10 — CID 53420148

IUPAC1,8-diethynylpyrene
SMILESC#Cc1ccc2ccc3ccc(C#C)c4ccc1c2c34
InChIInChI=1S/C20H10/c1-3-13-5-7-15-9-10-16-8-6-14(4-2)18-12-11-17(13)19(15)20(16)18/h1-2,5-12H
InChIKeyOKIUYTCPFJRKBJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.55
Rot. Bonds

About 1,8-diethynylpyrene

1,8-diethynylpyrene (PubChem CID 53420148) has the molecular formula C20H10 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1,8-diethynylpyrene.

Molecular Properties

Compound Name1,8-diethynylpyrene
PubChem CID53420148
Molecular FormulaC20H10
Molecular Weight250.30 g/mol
Exact Mass250.08
IUPAC Name1,8-diethynylpyrene
SMILESC#Cc1ccc2ccc3ccc(C#C)c4ccc1c2c34
InChIInChI=1S/C20H10/c1-3-13-5-7-15-9-10-16-8-6-14(4-2)18-12-11-17(13)19(15)20(16)18/h1-2,5-12H
InChIKeyOKIUYTCPFJRKBJ-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-6-[2-[8-[2-(6-ethynylpyren-1-yl)ethynyl]naphthalen-1-yl]ethynyl]pyrene
CID 102133431
1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
CID 71445132
1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
CID 102251727
12-ethynylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 102419347
1,4-diethynyl-6,7-didehydronaphthalene
CID 154350101
6-aminopyrene-1-carbonitrile
CID 23131487
4,8-diethynylnaphthalen-1-amine
CID 22338949
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
2,5,8,11,20-pentaethynylhexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 25192309
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453

Frequently Asked Questions

What is the IUPAC name of 1,8-diethynylpyrene?
The IUPAC name of 1,8-diethynylpyrene (CID 53420148) is 1,8-diethynylpyrene.
What is the SMILES notation for 1,8-diethynylpyrene?
The canonical SMILES for 1,8-diethynylpyrene is C#Cc1ccc2ccc3ccc(C#C)c4ccc1c2c34.
What is the InChIKey of 1,8-diethynylpyrene?
The InChIKey is OKIUYTCPFJRKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10/c1-3-13-5-7-15-9-10-16-8-6-14(4-2)18-12-11-17(13)19(15)20(16)18/h1-2,5-12H.
What are the key properties of 1,8-diethynylpyrene?
1,8-diethynylpyrene has a molecular weight of 250.30 g/mol, XLogP of 4.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diethynylpyrene is sourced from PubChem (CID 53420148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).