9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene

C36H34O — CID 132531033

IUPAC9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(-c3c4ccccc4cc4ccccc34)cc2)cc1
InChIInChI=1S/C36H34O/c1-2-3-4-5-6-11-26-37-33-24-20-29(21-25-33)17-16-28-18-22-30(23-19-28)36-34-14-9-7-12-31(34)27-32-13-8-10-15-35(32)36/h7-10,12-15,18-25,27H,2-6,11,26H2,1H3
InChIKeySEWVVNLDMFFTNS-UHFFFAOYSA-N
MW482.67 g/mol
LogP9.80
Rot. Bonds9

About 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene

9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene (PubChem CID 132531033) has the molecular formula C36H34O and a molecular weight of 482.67 g/mol. Its IUPAC name is 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene.

Molecular Properties

Compound Name9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
PubChem CID132531033
Molecular FormulaC36H34O
Molecular Weight482.67 g/mol
Exact Mass482.26
IUPAC Name9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(-c3c4ccccc4cc4ccccc34)cc2)cc1
InChIInChI=1S/C36H34O/c1-2-3-4-5-6-11-26-37-33-24-20-29(21-25-33)17-16-28-18-22-30(23-19-28)36-34-14-9-7-12-31(34)27-32-13-8-10-15-35(32)36/h7-10,12-15,18-25,27H,2-6,11,26H2,1H3
InChIKeySEWVVNLDMFFTNS-UHFFFAOYSA-N
XLogP9.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
8,19-bis[2-(4-hexoxyphenyl)ethynyl]hexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2,4,6,8,10,12(24),13,15,17,19,21-dodecaene
CID 88555061
5-tert-butyl-2-(4-tert-butylphenyl)-1,3-bis[2-(4-decoxyphenyl)ethynyl]benzene
CID 132820951
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene?
The IUPAC name of 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene (CID 132531033) is 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene.
What is the SMILES notation for 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene?
The canonical SMILES for 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene is CCCCCCCCOc1ccc(C#Cc2ccc(-c3c4ccccc4cc4ccccc34)cc2)cc1.
What is the InChIKey of 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene?
The InChIKey is SEWVVNLDMFFTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O/c1-2-3-4-5-6-11-26-37-33-24-20-29(21-25-33)17-16-28-18-22-30(23-19-28)36-34-14-9-7-12-31(34)27-32-13-8-10-15-35(32)36/h7-10,12-15,18-25,27H,2-6,11,26H2,1H3.
What are the key properties of 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene?
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene has a molecular weight of 482.67 g/mol, XLogP of 9.80, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene is sourced from PubChem (CID 132531033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).