1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol

C36H22O2 — CID 12036498

IUPAC1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol
SMILESOc1c(C#Cc2ccccc2)cc2ccccc2c1-c1c(O)c(C#Cc2ccccc2)cc2ccccc12
InChIInChI=1S/C36H22O2/c37-35-29(21-19-25-11-3-1-4-12-25)23-27-15-7-9-17-31(27)33(35)34-32-18-10-8-16-28(32)24-30(36(34)38)22-20-26-13-5-2-6-14-26/h1-18,23-24,37-38H
InChIKeyZUGPQBPJTWYWSX-UHFFFAOYSA-N
MW486.57 g/mol
LogP7.87
Rot. Bonds1

About 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol

1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol (PubChem CID 12036498) has the molecular formula C36H22O2 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol.

Molecular Properties

Compound Name1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol
PubChem CID12036498
Molecular FormulaC36H22O2
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol
SMILESOc1c(C#Cc2ccccc2)cc2ccccc2c1-c1c(O)c(C#Cc2ccccc2)cc2ccccc12
InChIInChI=1S/C36H22O2/c37-35-29(21-19-25-11-3-1-4-12-25)23-27-15-7-9-17-31(27)33(35)34-32-18-10-8-16-28(32)24-30(36(34)38)22-20-26-13-5-2-6-14-26/h1-18,23-24,37-38H
InChIKeyZUGPQBPJTWYWSX-UHFFFAOYSA-N
XLogP7.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenylethynyl)phenanthrene
CID 71412367
2,4-dichloro-6-(2-phenylethynyl)phenol
CID 11499915
1-(2-hydroxy-3-iodonaphthalen-1-yl)-3-iodonaphthalen-2-ol
CID 171920783
3-chloro-1-(3-chloro-2-hydroxynaphthalen-1-yl)naphthalen-2-ol;titanium(2+)
CID 23311022
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
dizinc;4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 161380259
3-diphenylphosphanyl-1-(3-diphenylphosphanyl-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
CID 52912463
2,6-bis(hydroxymethyl)-4-(2-phenylethynyl)phenol
CID 15501063
3,10,13,20-tetrakis(2-phenylethynyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 71519456
dichlorotitanium;1-(2-hydroxy-3-phenylnaphthalen-1-yl)-3-phenylnaphthalen-2-ol
CID 58639284
2-[3,5-bis[1-(2-phenylethynyl)naphthalen-2-yl]phenyl]-1-(2-phenylethynyl)naphthalene
CID 122229188
2-phenylethynylbenzene;dihydrochloride
CID 174927104

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol?
The IUPAC name of 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol (CID 12036498) is 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol.
What is the SMILES notation for 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol?
The canonical SMILES for 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol is Oc1c(C#Cc2ccccc2)cc2ccccc2c1-c1c(O)c(C#Cc2ccccc2)cc2ccccc12.
What is the InChIKey of 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol?
The InChIKey is ZUGPQBPJTWYWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O2/c37-35-29(21-19-25-11-3-1-4-12-25)23-27-15-7-9-17-31(27)33(35)34-32-18-10-8-16-28(32)24-30(36(34)38)22-20-26-13-5-2-6-14-26/h1-18,23-24,37-38H.
What are the key properties of 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol?
1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol has a molecular weight of 486.57 g/mol, XLogP of 7.87, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol is sourced from PubChem (CID 12036498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).