6,7-didodecoxytriphenylene-2,11-dicarbonitrile

C44H58N2O2 — CID 101498904

IUPAC6,7-didodecoxytriphenylene-2,11-dicarbonitrile
SMILESCCCCCCCCCCCCOc1cc2c3ccc(C#N)cc3c3cc(C#N)ccc3c2cc1OCCCCCCCCCCCC
InChIInChI=1S/C44H58N2O2/c1-3-5-7-9-11-13-15-17-19-21-27-47-43-31-41-37-25-23-35(33-45)29-39(37)40-30-36(34-46)24-26-38(40)42(41)32-44(43)48-28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3
InChIKeyNVENQRZZSWFDKJ-UHFFFAOYSA-N
MW646.96 g/mol
LogP13.49
Rot. Bonds24

About 6,7-didodecoxytriphenylene-2,11-dicarbonitrile

6,7-didodecoxytriphenylene-2,11-dicarbonitrile (PubChem CID 101498904) has the molecular formula C44H58N2O2 and a molecular weight of 646.96 g/mol. Its IUPAC name is 6,7-didodecoxytriphenylene-2,11-dicarbonitrile.

Molecular Properties

Compound Name6,7-didodecoxytriphenylene-2,11-dicarbonitrile
PubChem CID101498904
Molecular FormulaC44H58N2O2
Molecular Weight646.96 g/mol
Exact Mass646.45
IUPAC Name6,7-didodecoxytriphenylene-2,11-dicarbonitrile
SMILESCCCCCCCCCCCCOc1cc2c3ccc(C#N)cc3c3cc(C#N)ccc3c2cc1OCCCCCCCCCCCC
InChIInChI=1S/C44H58N2O2/c1-3-5-7-9-11-13-15-17-19-21-27-47-43-31-41-37-25-23-35(33-45)29-39(37)40-30-36(34-46)24-26-38(40)42(41)32-44(43)48-28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3
InChIKeyNVENQRZZSWFDKJ-UHFFFAOYSA-N
XLogP13.49
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.96
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-4-hexoxybenzonitrile
CID 20993567
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
3-bromo-4-octoxybenzonitrile
CID 82797429
3-fluoro-4-nonoxybenzonitrile
CID 107670423
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
CID 100970420
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-decoxybenzonitrile
CID 19021371
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004

Frequently Asked Questions

What is the IUPAC name of 6,7-didodecoxytriphenylene-2,11-dicarbonitrile?
The IUPAC name of 6,7-didodecoxytriphenylene-2,11-dicarbonitrile (CID 101498904) is 6,7-didodecoxytriphenylene-2,11-dicarbonitrile.
What is the SMILES notation for 6,7-didodecoxytriphenylene-2,11-dicarbonitrile?
The canonical SMILES for 6,7-didodecoxytriphenylene-2,11-dicarbonitrile is CCCCCCCCCCCCOc1cc2c3ccc(C#N)cc3c3cc(C#N)ccc3c2cc1OCCCCCCCCCCCC.
What is the InChIKey of 6,7-didodecoxytriphenylene-2,11-dicarbonitrile?
The InChIKey is NVENQRZZSWFDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N2O2/c1-3-5-7-9-11-13-15-17-19-21-27-47-43-31-41-37-25-23-35(33-45)29-39(37)40-30-36(34-46)24-26-38(40)42(41)32-44(43)48-28-22-20-18-16-14-12-10-8-6-4-2/h23-26,29-32H,3-22,27-28H2,1-2H3.
What are the key properties of 6,7-didodecoxytriphenylene-2,11-dicarbonitrile?
6,7-didodecoxytriphenylene-2,11-dicarbonitrile has a molecular weight of 646.96 g/mol, XLogP of 13.49, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-didodecoxytriphenylene-2,11-dicarbonitrile is sourced from PubChem (CID 101498904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).