2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine

C168H246N12O15 — CID 122206739

IUPAC2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine
SMILESCCCCCCOc1cc2c(cc1CCCCCn1cc(-c3nc(-c4cn(CCCCCc5cc6c(cc5OCCCCCC)c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc65)nn4)nc(-c4cn(CCCCCc5cc6c(cc5OCCCCCC)c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc65)nn4)n3)nn1)c1cc(OCCCCCC)c(OCCCCCC)cc1c1cc(OCCCCCC)c(OCCCCCC)cc21
InChIInChI=1S/C168H246N12O15/c1-16-31-46-70-91-181-151-109-133-130(136-112-154(184-94-73-49-34-19-4)160(190-100-79-55-40-25-10)118-142(136)145-121-163(193-103-82-58-43-28-13)157(115-139(133)145)187-97-76-52-37-22-7)106-127(151)85-64-61-67-88-178-124-148(172-175-178)166-169-167(149-125-179(176-173-149)89-68-62-65-86-128-107-131-134(110-152(128)182-92-71-47-32-17-2)140-116-158(188-98-77-53-38-23-8)164(194-104-83-59-44-29-14)122-146(140)143-119-161(191-101-80-56-41-26-11)155(113-137(131)143)185-95-74-50-35-20-5)171-168(170-166)150-126-180(177-174-150)90-69-63-66-87-129-108-132-135(111-153(129)183-93-72-48-33-18-3)141-117-159(189-99-78-54-39-24-9)165(195-105-84-60-45-30-15)123-147(141)144-120-162(192-102-81-57-42-27-12)156(114-138(132)144)186-96-75-51-36-21-6/h106-126H,16-105H2,1-15H3
InChIKeyMEHFMWBIKQNTGI-UHFFFAOYSA-N
MW2673.88 g/mol
LogP47.65
Rot. Bonds111

About 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine

2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine (PubChem CID 122206739) has the molecular formula C168H246N12O15 and a molecular weight of 2673.88 g/mol. Its IUPAC name is 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine
PubChem CID122206739
Molecular FormulaC168H246N12O15
Molecular Weight2673.88 g/mol
Exact Mass2671.89
IUPAC Name2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine
SMILESCCCCCCOc1cc2c(cc1CCCCCn1cc(-c3nc(-c4cn(CCCCCc5cc6c(cc5OCCCCCC)c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc65)nn4)nc(-c4cn(CCCCCc5cc6c(cc5OCCCCCC)c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc65)nn4)n3)nn1)c1cc(OCCCCCC)c(OCCCCCC)cc1c1cc(OCCCCCC)c(OCCCCCC)cc21
InChIInChI=1S/C168H246N12O15/c1-16-31-46-70-91-181-151-109-133-130(136-112-154(184-94-73-49-34-19-4)160(190-100-79-55-40-25-10)118-142(136)145-121-163(193-103-82-58-43-28-13)157(115-139(133)145)187-97-76-52-37-22-7)106-127(151)85-64-61-67-88-178-124-148(172-175-178)166-169-167(149-125-179(176-173-149)89-68-62-65-86-128-107-131-134(110-152(128)182-92-71-47-32-17-2)140-116-158(188-98-77-53-38-23-8)164(194-104-83-59-44-29-14)122-146(140)143-119-161(191-101-80-56-41-26-11)155(113-137(131)143)185-95-74-50-35-20-5)171-168(170-166)150-126-180(177-174-150)90-69-63-66-87-129-108-132-135(111-153(129)183-93-72-48-33-18-3)141-117-159(189-99-78-54-39-24-9)165(195-105-84-60-45-30-15)123-147(141)144-120-162(192-102-81-57-42-27-12)156(114-138(132)144)186-96-75-51-36-21-6/h106-126H,16-105H2,1-15H3
InChIKeyMEHFMWBIKQNTGI-UHFFFAOYSA-N
XLogP47.65
TPSA269.25 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds111
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002673.88
LogP ≤ 547.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

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

2-octyl-3,6,7,10,11-pentapentoxytriphenylene
CID 59725456
2,3,6,7,10-pentaoctoxy-11-octyltriphenylene
CID 20661268
2,6,10-trimethoxy-3,7-dioctoxy-11-octyltriphenylene
CID 20661278
1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]-4-[[4-[4-[[1-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazole
CID 101496236
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole
CID 132578977
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
5-[3-(4-carboxybutyl)-6,7,10,11-tetrahexoxytriphenylen-2-yl]pentanoic acid
CID 101357364
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
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine?
The IUPAC name of 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine (CID 122206739) is 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine is CCCCCCOc1cc2c(cc1CCCCCn1cc(-c3nc(-c4cn(CCCCCc5cc6c(cc5OCCCCCC)c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc65)nn4)nc(-c4cn(CCCCCc5cc6c(cc5OCCCCCC)c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc65)nn4)n3)nn1)c1cc(OCCCCCC)c(OCCCCCC)cc1c1cc(OCCCCCC)c(OCCCCCC)cc21.
What is the InChIKey of 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine?
The InChIKey is MEHFMWBIKQNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H246N12O15/c1-16-31-46-70-91-181-151-109-133-130(136-112-154(184-94-73-49-34-19-4)160(190-100-79-55-40-25-10)118-142(136)145-121-163(193-103-82-58-43-28-13)157(115-139(133)145)187-97-76-52-37-22-7)106-127(151)85-64-61-67-88-178-124-148(172-175-178)166-169-167(149-125-179(176-173-149)89-68-62-65-86-128-107-131-134(110-152(128)182-92-71-47-32-17-2)140-116-158(188-98-77-53-38-23-8)164(194-104-83-59-44-29-14)122-146(140)143-119-161(191-101-80-56-41-26-11)155(113-137(131)143)185-95-74-50-35-20-5)171-168(170-166)150-126-180(177-174-150)90-69-63-66-87-129-108-132-135(111-153(129)183-93-72-48-33-18-3)141-117-159(189-99-78-54-39-24-9)165(195-105-84-60-45-30-15)123-147(141)144-120-162(192-102-81-57-42-27-12)156(114-138(132)144)186-96-75-51-36-21-6/h106-126H,16-105H2,1-15H3.
What are the key properties of 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine?
2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine has a molecular weight of 2673.88 g/mol, XLogP of 47.65, 111 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine is sourced from PubChem (CID 122206739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).