2-bromo-4-(2-perylen-3-ylethynyl)phenol

C28H15BrO — CID 177060022

IUPAC2-bromo-4-(2-perylen-3-ylethynyl)phenol
SMILESOc1ccc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1Br
InChIInChI=1S/C28H15BrO/c29-25-16-17(11-15-26(25)30)10-12-18-13-14-24-22-8-2-5-19-4-1-7-21(27(19)22)23-9-3-6-20(18)28(23)24/h1-9,11,13-16,30H
InChIKeyBYNLKUVBFFIDKB-UHFFFAOYSA-N
MW447.33 g/mol
LogP7.61
Rot. Bonds

About 2-bromo-4-(2-perylen-3-ylethynyl)phenol

2-bromo-4-(2-perylen-3-ylethynyl)phenol (PubChem CID 177060022) has the molecular formula C28H15BrO and a molecular weight of 447.33 g/mol. Its IUPAC name is 2-bromo-4-(2-perylen-3-ylethynyl)phenol.

Molecular Properties

Compound Name2-bromo-4-(2-perylen-3-ylethynyl)phenol
PubChem CID177060022
Molecular FormulaC28H15BrO
Molecular Weight447.33 g/mol
Exact Mass446.03
IUPAC Name2-bromo-4-(2-perylen-3-ylethynyl)phenol
SMILESOc1ccc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1Br
InChIInChI=1S/C28H15BrO/c29-25-16-17(11-15-26(25)30)10-12-18-13-14-24-22-8-2-5-19-4-1-7-21(27(19)22)23-9-3-6-20(18)28(23)24/h1-9,11,13-16,30H
InChIKeyBYNLKUVBFFIDKB-UHFFFAOYSA-N
XLogP7.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 57.61
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-(2-perylen-3-ylethynyl)phenol
CID 177060021
3-[2-[3,5-bis[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]phenyl]ethynyl]perylene
CID 101447774
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-methyl-4-perylen-3-ylbut-3-yn-2-ol
CID 10640466
3-(3,3-dimethylbut-1-ynyl)perylene
CID 102420310
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
3-(2-cyclopenta-1,3-dien-1-ylethynyl)perylene
CID 15374358
3-(2-perylen-2-ylethynyl)phenol
CID 177060024
benzene-1,2-diol;perylene
CID 175494116
3-hex-1-ynylperylene
CID 11013017
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2-perylen-3-ylethynyl)phenol?
The IUPAC name of 2-bromo-4-(2-perylen-3-ylethynyl)phenol (CID 177060022) is 2-bromo-4-(2-perylen-3-ylethynyl)phenol.
What is the SMILES notation for 2-bromo-4-(2-perylen-3-ylethynyl)phenol?
The canonical SMILES for 2-bromo-4-(2-perylen-3-ylethynyl)phenol is Oc1ccc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)cc1Br.
What is the InChIKey of 2-bromo-4-(2-perylen-3-ylethynyl)phenol?
The InChIKey is BYNLKUVBFFIDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15BrO/c29-25-16-17(11-15-26(25)30)10-12-18-13-14-24-22-8-2-5-19-4-1-7-21(27(19)22)23-9-3-6-20(18)28(23)24/h1-9,11,13-16,30H.
What are the key properties of 2-bromo-4-(2-perylen-3-ylethynyl)phenol?
2-bromo-4-(2-perylen-3-ylethynyl)phenol has a molecular weight of 447.33 g/mol, XLogP of 7.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2-perylen-3-ylethynyl)phenol is sourced from PubChem (CID 177060022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).