2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene

C40H44O2 — CID 58721178

IUPAC2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
SMILESCCCCCCCOc1ccc(C#Cc2ccc3cc(C#Cc4ccc(OCCCCCCC)cc4)ccc3c2)cc1
InChIInChI=1S/C40H44O2/c1-3-5-7-9-11-29-41-39-25-19-33(20-26-39)13-15-35-17-23-38-32-36(18-24-37(38)31-35)16-14-34-21-27-40(28-22-34)42-30-12-10-8-6-4-2/h17-28,31-32H,3-12,29-30H2,1-2H3
InChIKeyRDEHOBYOXDKEIF-UHFFFAOYSA-N
MW556.79 g/mol
LogP10.34
Rot. Bonds14

About 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene

2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene (PubChem CID 58721178) has the molecular formula C40H44O2 and a molecular weight of 556.79 g/mol. Its IUPAC name is 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
PubChem CID58721178
Molecular FormulaC40H44O2
Molecular Weight556.79 g/mol
Exact Mass556.33
IUPAC Name2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
SMILESCCCCCCCOc1ccc(C#Cc2ccc3cc(C#Cc4ccc(OCCCCCCC)cc4)ccc3c2)cc1
InChIInChI=1S/C40H44O2/c1-3-5-7-9-11-29-41-39-25-19-33(20-26-39)13-15-35-17-23-38-32-36(18-24-37(38)31-35)16-14-34-21-27-40(28-22-34)42-30-12-10-8-6-4-2/h17-28,31-32H,3-12,29-30H2,1-2H3
InChIKeyRDEHOBYOXDKEIF-UHFFFAOYSA-N
XLogP10.34
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 510.34
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-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2-[2-(4-butylphenyl)ethynyl]-6-hexoxynaphthalene
CID 19912577
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
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene?
The IUPAC name of 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene (CID 58721178) is 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene?
The canonical SMILES for 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene is CCCCCCCOc1ccc(C#Cc2ccc3cc(C#Cc4ccc(OCCCCCCC)cc4)ccc3c2)cc1.
What is the InChIKey of 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene?
The InChIKey is RDEHOBYOXDKEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44O2/c1-3-5-7-9-11-29-41-39-25-19-33(20-26-39)13-15-35-17-23-38-32-36(18-24-37(38)31-35)16-14-34-21-27-40(28-22-34)42-30-12-10-8-6-4-2/h17-28,31-32H,3-12,29-30H2,1-2H3.
What are the key properties of 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene?
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene has a molecular weight of 556.79 g/mol, XLogP of 10.34, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene is sourced from PubChem (CID 58721178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).