3-(2-perylen-2-ylethynyl)phenol

C28H16O — CID 177060024

IUPAC3-(2-perylen-2-ylethynyl)phenol
SMILESOc1cccc(C#Cc2cc3cccc4c5cccc6cccc(c(c2)c34)c65)c1
InChIInChI=1S/C28H16O/c29-22-9-1-5-18(16-22)13-14-19-15-21-8-4-11-24-23-10-2-6-20-7-3-12-25(27(20)23)26(17-19)28(21)24/h1-12,15-17,29H
InChIKeyOFMWUYJMCSHGBY-UHFFFAOYSA-N
MW368.44 g/mol
LogP6.84
Rot. Bonds

About 3-(2-perylen-2-ylethynyl)phenol

3-(2-perylen-2-ylethynyl)phenol (PubChem CID 177060024) has the molecular formula C28H16O and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-(2-perylen-2-ylethynyl)phenol.

Molecular Properties

Compound Name3-(2-perylen-2-ylethynyl)phenol
PubChem CID177060024
Molecular FormulaC28H16O
Molecular Weight368.44 g/mol
Exact Mass368.12
IUPAC Name3-(2-perylen-2-ylethynyl)phenol
SMILESOc1cccc(C#Cc2cc3cccc4c5cccc6cccc(c(c2)c34)c65)c1
InChIInChI=1S/C28H16O/c29-22-9-1-5-18(16-22)13-14-19-15-21-8-4-11-24-23-10-2-6-20-7-3-12-25(27(20)23)26(17-19)28(21)24/h1-12,15-17,29H
InChIKeyOFMWUYJMCSHGBY-UHFFFAOYSA-N
XLogP6.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.44
LogP ≤ 56.84
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'}

Analyze 3-(2-perylen-2-ylethynyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-perylen-3-ylethynyl)phenol
CID 177060021
perylene;phenol
CID 88796717
3-[2-[4-[3,5-bis[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]phenyl]phenyl]ethynyl]phenol
CID 118967630
3-[2-(4-methoxyphenyl)ethynyl]phenol
CID 53439775
benzene-1,2-diol;perylene
CID 175494116
3-(3-hydroxyphenyl)prop-2-ynenitrile
CID 131326259
2-bromo-4-(2-perylen-3-ylethynyl)phenol
CID 177060022
3-(3-chloroprop-1-ynyl)phenol
CID 91875199
2-[2-[3-[2-(2,5-dihydroxyphenyl)ethynyl]phenyl]ethynyl]benzene-1,4-diol
CID 58785375
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
CID 10532070
CID 10532070
2-[2-(3-hydroxyphenyl)ethynyl]chromen-4-one
CID 162359823

Frequently Asked Questions

What is the IUPAC name of 3-(2-perylen-2-ylethynyl)phenol?
The IUPAC name of 3-(2-perylen-2-ylethynyl)phenol (CID 177060024) is 3-(2-perylen-2-ylethynyl)phenol.
What is the SMILES notation for 3-(2-perylen-2-ylethynyl)phenol?
The canonical SMILES for 3-(2-perylen-2-ylethynyl)phenol is Oc1cccc(C#Cc2cc3cccc4c5cccc6cccc(c(c2)c34)c65)c1.
What is the InChIKey of 3-(2-perylen-2-ylethynyl)phenol?
The InChIKey is OFMWUYJMCSHGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16O/c29-22-9-1-5-18(16-22)13-14-19-15-21-8-4-11-24-23-10-2-6-20-7-3-12-25(27(20)23)26(17-19)28(21)24/h1-12,15-17,29H.
What are the key properties of 3-(2-perylen-2-ylethynyl)phenol?
3-(2-perylen-2-ylethynyl)phenol has a molecular weight of 368.44 g/mol, XLogP of 6.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-perylen-2-ylethynyl)phenol is sourced from PubChem (CID 177060024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).