2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene

C26H28 — CID 19912422

IUPAC2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(C)cc3)ccc2c1
InChIInChI=1S/C26H28/c1-3-4-5-6-7-8-23-15-17-26-20-24(16-18-25(26)19-23)14-13-22-11-9-21(2)10-12-22/h9-12,15-20H,3-8H2,1-2H3
InChIKeyQEVJLNYOJMBKEF-UHFFFAOYSA-N
MW340.51 g/mol
LogP7.06
Rot. Bonds6

About 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene

2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene (PubChem CID 19912422) has the molecular formula C26H28 and a molecular weight of 340.51 g/mol. Its IUPAC name is 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
PubChem CID19912422
Molecular FormulaC26H28
Molecular Weight340.51 g/mol
Exact Mass340.22
IUPAC Name2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc2cc(C#Cc3ccc(C)cc3)ccc2c1
InChIInChI=1S/C26H28/c1-3-4-5-6-7-8-23-15-17-26-20-24(16-18-25(26)19-23)14-13-22-11-9-21(2)10-12-22/h9-12,15-20H,3-8H2,1-2H3
InChIKeyQEVJLNYOJMBKEF-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
2-butyl-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 19912364
7-[2-(4-hexylphenyl)ethynyl]-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901572
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene (CID 19912422) is 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc2cc(C#Cc3ccc(C)cc3)ccc2c1.
What is the InChIKey of 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene?
The InChIKey is QEVJLNYOJMBKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28/c1-3-4-5-6-7-8-23-15-17-26-20-24(16-18-25(26)19-23)14-13-22-11-9-21(2)10-12-22/h9-12,15-20H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene?
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene has a molecular weight of 340.51 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 19912422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).