2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene

C38H46O2 — CID 102591581

IUPAC2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
SMILESCCCCCCCCOc1ccc2cc(C#Cc3ccc4cc(OCCCCCCCC)ccc4c3)ccc2c1
InChIInChI=1S/C38H46O2/c1-3-5-7-9-11-13-25-39-37-23-21-33-27-31(17-19-35(33)29-37)15-16-32-18-20-36-30-38(24-22-34(36)28-32)40-26-14-12-10-8-6-4-2/h17-24,27-30H,3-14,25-26H2,1-2H3
InChIKeyILTGNACOBNCKET-UHFFFAOYSA-N
MW534.78 g/mol
LogP10.87
Rot. Bonds16

About 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene

2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene (PubChem CID 102591581) has the molecular formula C38H46O2 and a molecular weight of 534.78 g/mol. Its IUPAC name is 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
PubChem CID102591581
Molecular FormulaC38H46O2
Molecular Weight534.78 g/mol
Exact Mass534.35
IUPAC Name2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
SMILESCCCCCCCCOc1ccc2cc(C#Cc3ccc4cc(OCCCCCCCC)ccc4c3)ccc2c1
InChIInChI=1S/C38H46O2/c1-3-5-7-9-11-13-25-39-37-23-21-33-27-31(17-19-35(33)29-37)15-16-32-18-20-36-30-38(24-22-34(36)28-32)40-26-14-12-10-8-6-4-2/h17-24,27-30H,3-14,25-26H2,1-2H3
InChIKeyILTGNACOBNCKET-UHFFFAOYSA-N
XLogP10.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.78
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
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
2-heptoxy-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912485
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
2-(3-chloroprop-1-ynyl)-6-pentoxynaphthalene
CID 63419004
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-hydroxy-5-[2-(6-pentoxynaphthalen-2-yl)ethynyl]benzoic acid
CID 167443077
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996

Frequently Asked Questions

What is the IUPAC name of 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene?
The IUPAC name of 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene (CID 102591581) is 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene.
What is the SMILES notation for 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene?
The canonical SMILES for 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene is CCCCCCCCOc1ccc2cc(C#Cc3ccc4cc(OCCCCCCCC)ccc4c3)ccc2c1.
What is the InChIKey of 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene?
The InChIKey is ILTGNACOBNCKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O2/c1-3-5-7-9-11-13-25-39-37-23-21-33-27-31(17-19-35(33)29-37)15-16-32-18-20-36-30-38(24-22-34(36)28-32)40-26-14-12-10-8-6-4-2/h17-24,27-30H,3-14,25-26H2,1-2H3.
What are the key properties of 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene?
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene has a molecular weight of 534.78 g/mol, XLogP of 10.87, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene is sourced from PubChem (CID 102591581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).