2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene

C27H30 — CID 19912701

IUPAC2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3cc(CCCC)ccc3c2)cc1
InChIInChI=1S/C27H30/c1-3-5-7-9-22-10-12-23(13-11-22)14-15-25-17-19-26-20-24(8-6-4-2)16-18-27(26)21-25/h10-13,16-21H,3-9H2,1-2H3
InChIKeyBBJNXDJCLCJOPC-UHFFFAOYSA-N
MW354.54 g/mol
LogP7.31
Rot. Bonds7

About 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene

2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 19912701) has the molecular formula C27H30 and a molecular weight of 354.54 g/mol. Its IUPAC name is 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
PubChem CID19912701
Molecular FormulaC27H30
Molecular Weight354.54 g/mol
Exact Mass354.23
IUPAC Name2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3cc(CCCC)ccc3c2)cc1
InChIInChI=1S/C27H30/c1-3-5-7-9-22-10-12-23(13-11-22)14-15-25-17-19-26-20-24(8-6-4-2)16-18-27(26)21-25/h10-13,16-21H,3-9H2,1-2H3
InChIKeyBBJNXDJCLCJOPC-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 57.31
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-propylphenyl)ethynyl]naphthalene
CID 19912364
2-ethyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912588
2-ethyl-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912598
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559
2-heptoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912357
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 19912701) is 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3cc(CCCC)ccc3c2)cc1.
What is the InChIKey of 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The InChIKey is BBJNXDJCLCJOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30/c1-3-5-7-9-22-10-12-23(13-11-22)14-15-25-17-19-26-20-24(8-6-4-2)16-18-27(26)21-25/h10-13,16-21H,3-9H2,1-2H3.
What are the key properties of 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 354.54 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 19912701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).