2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene

C58H32 — CID 177465758

IUPAC2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
SMILESC(#Cc1cccc2ccccc12)c1cc2cc(C#Cc3cccc4ccccc34)c(C#Cc3cccc4ccccc34)cc2cc1C#Cc1cccc2ccccc12
InChIInChI=1S/C58H32/c1-5-25-55-41(13-1)17-9-21-45(55)29-33-49-37-53-39-51(35-31-47-23-11-19-43-15-3-7-27-57(43)47)52(36-32-48-24-12-20-44-16-4-8-28-58(44)48)40-54(53)38-50(49)34-30-46-22-10-18-42-14-2-6-26-56(42)46/h1-28,37-40H
InChIKeyFLGZGHMOXXYUPE-UHFFFAOYSA-N
MW728.89 g/mol
LogP13.05
Rot. Bonds

About 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene

2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene (PubChem CID 177465758) has the molecular formula C58H32 and a molecular weight of 728.89 g/mol. Its IUPAC name is 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene.

Molecular Properties

Compound Name2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
PubChem CID177465758
Molecular FormulaC58H32
Molecular Weight728.89 g/mol
Exact Mass728.25
IUPAC Name2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene
SMILESC(#Cc1cccc2ccccc12)c1cc2cc(C#Cc3cccc4ccccc34)c(C#Cc3cccc4ccccc34)cc2cc1C#Cc1cccc2ccccc12
InChIInChI=1S/C58H32/c1-5-25-55-41(13-1)17-9-21-45(55)29-33-49-37-53-39-51(35-31-47-23-11-19-43-15-3-7-27-57(43)47)52(36-32-48-24-12-20-44-16-4-8-28-58(44)48)40-54(53)38-50(49)34-30-46-22-10-18-42-14-2-6-26-56(42)46/h1-28,37-40H
InChIKeyFLGZGHMOXXYUPE-UHFFFAOYSA-N
XLogP13.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene 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

5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
CID 122373167
3-(2-naphthalen-1-ylethynyl)benzene-1,2-diol
CID 67420821
1-[2-(2-naphthalen-1-ylethynylsulfanyl)ethynyl]naphthalene
CID 138857608
1-[2-(3-fluorophenyl)ethynyl]naphthalene
CID 171990074
3-naphthalen-1-ylprop-2-ynenitrile
CID 116791050
1-(2-phenylsulfanylethynyl)naphthalene
CID 141231392
1-(2-phenylselanylethynyl)naphthalene
CID 11522394
2-bromo-1-(2-naphthalen-1-ylethynyl)naphthalene
CID 90180445
dimethyl-(2-naphthalen-1-ylethynyl)-phenylsilane
CID 102396235
potassium trifluoro(2-naphthalen-1-ylethynyl)boranuide
CID 135083871
4-chloro-N-methyl-2-(2-naphthalen-1-ylethynyl)aniline
CID 155598981
2-bromo-3-(2-naphthalen-1-ylethynyl)naphthalene;2,3-dibromonaphthalene;12,24-dinaphthalen-1-ylhexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 160642872

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene?
The IUPAC name of 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene (CID 177465758) is 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene.
What is the SMILES notation for 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene?
The canonical SMILES for 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene is C(#Cc1cccc2ccccc12)c1cc2cc(C#Cc3cccc4ccccc34)c(C#Cc3cccc4ccccc34)cc2cc1C#Cc1cccc2ccccc12.
What is the InChIKey of 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene?
The InChIKey is FLGZGHMOXXYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32/c1-5-25-55-41(13-1)17-9-21-45(55)29-33-49-37-53-39-51(35-31-47-23-11-19-43-15-3-7-27-57(43)47)52(36-32-48-24-12-20-44-16-4-8-28-58(44)48)40-54(53)38-50(49)34-30-46-22-10-18-42-14-2-6-26-56(42)46/h1-28,37-40H.
What are the key properties of 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene?
2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene has a molecular weight of 728.89 g/mol, XLogP of 13.05, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrakis(2-naphthalen-1-ylethynyl)naphthalene is sourced from PubChem (CID 177465758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).