1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene

C28H18O2 — CID 71445132

IUPAC1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
SMILESC#Cc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)c(OC)c1OC
InChIInChI=1S/C28H18O2/c1-4-18-8-14-23(28(30-3)27(18)29-2)15-10-19-9-11-22-13-12-20-6-5-7-21-16-17-24(19)26(22)25(20)21/h1,5-9,11-14,16-17H,2-3H3
InChIKeyUFFDEQXMMVIDCN-UHFFFAOYSA-N
MW386.45 g/mol
LogP5.98
Rot. Bonds2

About 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene

1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene (PubChem CID 71445132) has the molecular formula C28H18O2 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene.

Molecular Properties

Compound Name1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
PubChem CID71445132
Molecular FormulaC28H18O2
Molecular Weight386.45 g/mol
Exact Mass386.13
IUPAC Name1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene
SMILESC#Cc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)c(OC)c1OC
InChIInChI=1S/C28H18O2/c1-4-18-8-14-23(28(30-3)27(18)29-2)15-10-19-9-11-22-13-12-20-6-5-7-21-16-17-24(19)26(22)25(20)21/h1,5-9,11-14,16-17H,2-3H3
InChIKeyUFFDEQXMMVIDCN-UHFFFAOYSA-N
XLogP5.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.45
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 102133431
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CID 53420148
1,6-bis[2-(4-ethynyl-2,3-dihexoxyphenyl)ethynyl]pyrene
CID 102251727
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
4-(2-pyren-4-ylethynyl)pyrene
CID 86240868
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
1-(2-phenylethynyl)pyrene;propane-1,2,3-triol
CID 87669924
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-methoxy-2-(4-methoxyphenyl)pyrene
CID 174574739
5-ethynyl-1-(5-ethynyl-2-methoxynaphthalen-1-yl)-2-methoxynaphthalene
CID 139963293
3-[2-[4,5-bis[2-[4,5-bis[2-(3,5-ditert-butylphenyl)ethynyl]-2-methoxyphenyl]ethynyl]-2-methoxyphenyl]ethynyl]perylene
CID 101207272

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene?
The IUPAC name of 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene (CID 71445132) is 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene.
What is the SMILES notation for 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene?
The canonical SMILES for 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene is C#Cc1ccc(C#Cc2ccc3ccc4cccc5ccc2c3c45)c(OC)c1OC.
What is the InChIKey of 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene?
The InChIKey is UFFDEQXMMVIDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2/c1-4-18-8-14-23(28(30-3)27(18)29-2)15-10-19-9-11-22-13-12-20-6-5-7-21-16-17-24(19)26(22)25(20)21/h1,5-9,11-14,16-17H,2-3H3.
What are the key properties of 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene?
1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene has a molecular weight of 386.45 g/mol, XLogP of 5.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethynyl-2,3-dimethoxyphenyl)ethynyl]pyrene is sourced from PubChem (CID 71445132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).