6-methyl-1,3-bis(2-phenylethynyl)naphthalene

C27H18 — CID 59335506

IUPAC6-methyl-1,3-bis(2-phenylethynyl)naphthalene
SMILESCc1ccc2c(C#Cc3ccccc3)cc(C#Cc3ccccc3)cc2c1
InChIInChI=1S/C27H18/c1-21-12-17-27-25(16-15-23-10-6-3-7-11-23)19-24(20-26(27)18-21)14-13-22-8-4-2-5-9-22/h2-12,17-20H,1H3
InChIKeyCCHLFSBACNRADO-UHFFFAOYSA-N
MW342.44 g/mol
LogP5.95
Rot. Bonds

About 6-methyl-1,3-bis(2-phenylethynyl)naphthalene

6-methyl-1,3-bis(2-phenylethynyl)naphthalene (PubChem CID 59335506) has the molecular formula C27H18 and a molecular weight of 342.44 g/mol. Its IUPAC name is 6-methyl-1,3-bis(2-phenylethynyl)naphthalene.

Molecular Properties

Compound Name6-methyl-1,3-bis(2-phenylethynyl)naphthalene
PubChem CID59335506
Molecular FormulaC27H18
Molecular Weight342.44 g/mol
Exact Mass342.14
IUPAC Name6-methyl-1,3-bis(2-phenylethynyl)naphthalene
SMILESCc1ccc2c(C#Cc3ccccc3)cc(C#Cc3ccccc3)cc2c1
InChIInChI=1S/C27H18/c1-21-12-17-27-25(16-15-23-10-6-3-7-11-23)19-24(20-26(27)18-21)14-13-22-8-4-2-5-9-22/h2-12,17-20H,1H3
InChIKeyCCHLFSBACNRADO-UHFFFAOYSA-N
XLogP5.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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2-methyl-7-[2-(7-methylnaphthalen-2-yl)ethynyl]naphthalene
CID 71486445
9-(2-phenylethynyl)phenanthrene
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CID 150731469
3,6-dimethyl-1-phenylnaphthalene
CID 123256332
4-methyl-N-phenyl-2-(2-phenylethynyl)benzenesulfonamide
CID 169102927
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
2,6-dimethyl-1,5-bis(2-phenylethynyl)naphthalene
CID 169050462
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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1,3-bis(2-phenylethynyl)naphthalene?
The IUPAC name of 6-methyl-1,3-bis(2-phenylethynyl)naphthalene (CID 59335506) is 6-methyl-1,3-bis(2-phenylethynyl)naphthalene.
What is the SMILES notation for 6-methyl-1,3-bis(2-phenylethynyl)naphthalene?
The canonical SMILES for 6-methyl-1,3-bis(2-phenylethynyl)naphthalene is Cc1ccc2c(C#Cc3ccccc3)cc(C#Cc3ccccc3)cc2c1.
What is the InChIKey of 6-methyl-1,3-bis(2-phenylethynyl)naphthalene?
The InChIKey is CCHLFSBACNRADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18/c1-21-12-17-27-25(16-15-23-10-6-3-7-11-23)19-24(20-26(27)18-21)14-13-22-8-4-2-5-9-22/h2-12,17-20H,1H3.
What are the key properties of 6-methyl-1,3-bis(2-phenylethynyl)naphthalene?
6-methyl-1,3-bis(2-phenylethynyl)naphthalene has a molecular weight of 342.44 g/mol, XLogP of 5.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1,3-bis(2-phenylethynyl)naphthalene is sourced from PubChem (CID 59335506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).