2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile

C55H83NO6 — CID 100970420

IUPAC2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3c(C#N)c(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C55H83NO6/c1-7-13-19-25-31-57-49-37-43-44-38-51(59-33-27-21-15-9-3)52(60-34-28-22-16-10-4)40-46(44)54-47(45(43)39-50(49)58-32-26-20-14-8-2)41-53(61-35-29-23-17-11-5)55(48(54)42-56)62-36-30-24-18-12-6/h37-41H,7-36H2,1-6H3
InChIKeyBVCWJZSGYFHLNH-UHFFFAOYSA-N
MW854.27 g/mol
LogP16.77
Rot. Bonds36

About 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile

2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile (PubChem CID 100970420) has the molecular formula C55H83NO6 and a molecular weight of 854.27 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile.

Molecular Properties

Compound Name2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
PubChem CID100970420
Molecular FormulaC55H83NO6
Molecular Weight854.27 g/mol
Exact Mass853.62
IUPAC Name2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3c(C#N)c(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C55H83NO6/c1-7-13-19-25-31-57-49-37-43-44-38-51(59-33-27-21-15-9-3)52(60-34-28-22-16-10-4)40-46(44)54-47(45(43)39-50(49)58-32-26-20-14-8-2)41-53(61-35-29-23-17-11-5)55(48(54)42-56)62-36-30-24-18-12-6/h37-41H,7-36H2,1-6H3
InChIKeyBVCWJZSGYFHLNH-UHFFFAOYSA-N
XLogP16.77
TPSA79.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.27
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
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
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
2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
CID 102298537
6,7-didodecoxytriphenylene-2,11-dicarbonitrile
CID 101498904
1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile?
The IUPAC name of 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile (CID 100970420) is 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile.
What is the SMILES notation for 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile?
The canonical SMILES for 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3c(C#N)c(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile?
The InChIKey is BVCWJZSGYFHLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H83NO6/c1-7-13-19-25-31-57-49-37-43-44-38-51(59-33-27-21-15-9-3)52(60-34-28-22-16-10-4)40-46(44)54-47(45(43)39-50(49)58-32-26-20-14-8-2)41-53(61-35-29-23-17-11-5)55(48(54)42-56)62-36-30-24-18-12-6/h37-41H,7-36H2,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile?
2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile has a molecular weight of 854.27 g/mol, XLogP of 16.77, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexahexoxytriphenylene-1-carbonitrile is sourced from PubChem (CID 100970420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).