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

C64H40 — CID 122373167

IUPAC5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
SMILESC(#Cc1cccc2ccccc12)c1cc2c(C#Cc3cccc4ccccc34)cc1CCc1cc(C#Cc3cccc4ccccc34)c(cc1C#Cc1cccc3ccccc13)CC2
InChIInChI=1S/C64H40/c1-5-25-61-45(13-1)17-9-21-49(61)29-33-53-41-58-39-40-60-44-55(35-31-51-23-11-19-47-15-3-7-27-63(47)51)59(43-56(60)36-32-52-24-12-20-48-16-4-8-28-64(48)52)38-37-57(53)42-54(58)34-30-50-22-10-18-46-14-2-6-26-62(46)50/h1-28,41-44H,37-40H2
InChIKeyTWEGDKJNVHFBNM-UHFFFAOYSA-N
MW809.02 g/mol
LogP13.78
Rot. Bonds

About 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

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 (PubChem CID 122373167) has the molecular formula C64H40 and a molecular weight of 809.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
PubChem CID122373167
Molecular FormulaC64H40
Molecular Weight809.02 g/mol
Exact Mass808.31
IUPAC Name5,11,13,15-tetrakis(2-naphthalen-1-ylethynyl)tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaene
SMILESC(#Cc1cccc2ccccc12)c1cc2c(C#Cc3cccc4ccccc34)cc1CCc1cc(C#Cc3cccc4ccccc34)c(cc1C#Cc1cccc3ccccc13)CC2
InChIInChI=1S/C64H40/c1-5-25-61-45(13-1)17-9-21-49(61)29-33-53-41-58-39-40-60-44-55(35-31-51-23-11-19-47-15-3-7-27-63(47)51)59(43-56(60)36-32-52-24-12-20-48-16-4-8-28-64(48)52)38-37-57(53)42-54(58)34-30-50-22-10-18-46-14-2-6-26-62(46)50/h1-28,41-44H,37-40H2
InChIKeyTWEGDKJNVHFBNM-UHFFFAOYSA-N
XLogP13.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.02
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 67420821
1-[2-(2-naphthalen-1-ylethynylsulfanyl)ethynyl]naphthalene
CID 138857608
potassium trifluoro(2-naphthalen-1-ylethynyl)boranuide
CID 135083871
1-[2-(3-fluorophenyl)ethynyl]naphthalene
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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
4-chloro-N-methyl-2-(2-naphthalen-1-ylethynyl)aniline
CID 155598981
3-(2-naphthalen-1-ylethynyl)pyridine
CID 18947806

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(#Cc1cccc2ccccc12)c1cc2c(C#Cc3cccc4ccccc34)cc1CCc1cc(C#Cc3cccc4ccccc34)c(cc1C#Cc1cccc3ccccc13)CC2.
What is the InChIKey of 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?
The InChIKey is TWEGDKJNVHFBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40/c1-5-25-61-45(13-1)17-9-21-49(61)29-33-53-41-58-39-40-60-44-55(35-31-51-23-11-19-47-15-3-7-27-63(47)51)59(43-56(60)36-32-52-24-12-20-48-16-4-8-28-64(48)52)38-37-57(53)42-54(58)34-30-50-22-10-18-46-14-2-6-26-62(46)50/h1-28,41-44H,37-40H2.
What are the key properties of 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?
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 has a molecular weight of 809.02 g/mol, XLogP of 13.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122373167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).