4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde

C56H78O8 — CID 102190987

IUPAC4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCOc4ccc(C=O)cc4)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C56H78O8/c1-6-11-18-30-59-51-36-45-46-37-52(60-31-19-12-7-2)54(62-33-21-14-9-4)39-48(46)50-41-56(64-35-24-17-16-23-29-58-44-27-25-43(42-57)26-28-44)55(63-34-22-15-10-5)40-49(50)47(45)38-53(51)61-32-20-13-8-3/h25-28,36-42H,6-24,29-35H2,1-5H3
InChIKeyXJSKPIILAMKLQY-UHFFFAOYSA-N
MW879.23 g/mol
LogP15.82
Rot. Bonds35

About 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde

4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde (PubChem CID 102190987) has the molecular formula C56H78O8 and a molecular weight of 879.23 g/mol. Its IUPAC name is 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde.

Molecular Properties

Compound Name4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
PubChem CID102190987
Molecular FormulaC56H78O8
Molecular Weight879.23 g/mol
Exact Mass878.57
IUPAC Name4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCOc4ccc(C=O)cc4)c(OCCCCC)cc3c2cc1OCCCCC
InChIInChI=1S/C56H78O8/c1-6-11-18-30-59-51-36-45-46-37-52(60-31-19-12-7-2)54(62-33-21-14-9-4)39-48(46)50-41-56(64-35-24-17-16-23-29-58-44-27-25-43(42-57)26-28-44)55(63-34-22-15-10-5)40-49(50)47(45)38-53(51)61-32-20-13-8-3/h25-28,36-42H,6-24,29-35H2,1-5H3
InChIKeyXJSKPIILAMKLQY-UHFFFAOYSA-N
XLogP15.82
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.23
LogP ≤ 515.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-icosoxybenzaldehyde
CID 23127488
4-(4-decoxyphenoxy)benzaldehyde
CID 22713263
ethanol;4-octadecoxybenzaldehyde
CID 158692714
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
4-[5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 6421022
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
dodecyl 10-(4-formylphenoxy)decyl phosphate
CID 101477710

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde?
The IUPAC name of 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde (CID 102190987) is 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde.
What is the SMILES notation for 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde?
The canonical SMILES for 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde is CCCCCOc1cc2c3cc(OCCCCC)c(OCCCCC)cc3c3cc(OCCCCCCOc4ccc(C=O)cc4)c(OCCCCC)cc3c2cc1OCCCCC.
What is the InChIKey of 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde?
The InChIKey is XJSKPIILAMKLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78O8/c1-6-11-18-30-59-51-36-45-46-37-52(60-31-19-12-7-2)54(62-33-21-14-9-4)39-48(46)50-41-56(64-35-24-17-16-23-29-58-44-27-25-43(42-57)26-28-44)55(63-34-22-15-10-5)40-49(50)47(45)38-53(51)61-32-20-13-8-3/h25-28,36-42H,6-24,29-35H2,1-5H3.
What are the key properties of 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde?
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde has a molecular weight of 879.23 g/mol, XLogP of 15.82, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde is sourced from PubChem (CID 102190987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).