1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene

C51H77N3O6 — CID 132942746

IUPAC1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)c1ccc(OCCCCCC)c(OCCCN=[N+]=[N-])c1c1cc(OCCCCCC)c(OCCCCCC)cc21
InChIInChI=1S/C51H77N3O6/c1-6-11-16-21-30-55-45-28-27-40-41-36-46(56-31-22-17-12-7-2)47(57-32-23-18-13-8-3)37-42(41)43-38-48(58-33-24-19-14-9-4)49(59-34-25-20-15-10-5)39-44(43)50(40)51(45)60-35-26-29-53-54-52/h27-28,36-39H,6-26,29-35H2,1-5H3
InChIKeyNPYIZEPVKSRYAY-UHFFFAOYSA-N
MW828.19 g/mol
LogP16.02
Rot. Bonds35

About 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene

1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene (PubChem CID 132942746) has the molecular formula C51H77N3O6 and a molecular weight of 828.19 g/mol. Its IUPAC name is 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene.

Molecular Properties

Compound Name1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene
PubChem CID132942746
Molecular FormulaC51H77N3O6
Molecular Weight828.19 g/mol
Exact Mass827.58
IUPAC Name1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)c1ccc(OCCCCCC)c(OCCCN=[N+]=[N-])c1c1cc(OCCCCCC)c(OCCCCCC)cc21
InChIInChI=1S/C51H77N3O6/c1-6-11-16-21-30-55-45-28-27-40-41-36-46(56-31-22-17-12-7-2)47(57-32-23-18-13-8-3)37-42(41)43-38-48(58-33-24-19-14-9-4)49(59-34-25-20-15-10-5)39-44(43)50(40)51(45)60-35-26-29-53-54-52/h27-28,36-39H,6-26,29-35H2,1-5H3
InChIKeyNPYIZEPVKSRYAY-UHFFFAOYSA-N
XLogP16.02
TPSA104.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.19
LogP ≤ 516.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1,2,6,7,10,11-hexadodecoxytriphenylene
CID 137441114
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
5,6,15,16,24,25-hexahexoxyheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene-9,18,27-trione
CID 102518176
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
4-(3,5,6,10,11-pentapentoxytriphenylen-2-yl)oxycarbonylbenzoic acid
CID 100970378
1,4,5,8-tetrahexoxyanthracene
CID 101142141
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,10,11-hexaoctoxy-1-octyltriphenylene
CID 102298537

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene?
The IUPAC name of 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene (CID 132942746) is 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene.
What is the SMILES notation for 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene?
The canonical SMILES for 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene is CCCCCCOc1cc2c(cc1OCCCCCC)c1ccc(OCCCCCC)c(OCCCN=[N+]=[N-])c1c1cc(OCCCCCC)c(OCCCCCC)cc21.
What is the InChIKey of 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene?
The InChIKey is NPYIZEPVKSRYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H77N3O6/c1-6-11-16-21-30-55-45-28-27-40-41-36-46(56-31-22-17-12-7-2)47(57-32-23-18-13-8-3)37-42(41)43-38-48(58-33-24-19-14-9-4)49(59-34-25-20-15-10-5)39-44(43)50(40)51(45)60-35-26-29-53-54-52/h27-28,36-39H,6-26,29-35H2,1-5H3.
What are the key properties of 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene?
1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene has a molecular weight of 828.19 g/mol, XLogP of 16.02, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropoxy)-2,6,7,10,11-pentahexoxytriphenylene is sourced from PubChem (CID 132942746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).