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

C126H180N6O14 — CID 101496236

IUPAC1-[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
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCn4cc(COc5ccc(-c6ccc(OCc7cn(CCCCCCOc8cc9c%10cc(OCCCCCC)c(OCCCCCC)cc%10c%10cc(OCCCCCC)c(OCCCCCC)cc%10c9cc8OCCCCCC)nn7)cc6)cc5)nn4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C126H180N6O14/c1-11-21-31-47-69-133-115-81-103-105-83-117(135-71-49-33-23-13-3)121(139-75-53-37-27-17-7)87-109(105)113-91-125(123(141-77-55-39-29-19-9)89-111(113)107(103)85-119(115)137-73-51-35-25-15-5)143-79-57-43-41-45-67-131-93-99(127-129-131)95-145-101-63-59-97(60-64-101)98-61-65-102(66-62-98)146-96-100-94-132(130-128-100)68-46-42-44-58-80-144-126-92-114-110-88-122(140-76-54-38-28-18-8)118(136-72-50-34-24-14-4)84-106(110)104-82-116(134-70-48-32-22-12-2)120(138-74-52-36-26-16-6)86-108(104)112(114)90-124(126)142-78-56-40-30-20-10/h59-66,81-94H,11-58,67-80,95-96H2,1-10H3
InChIKeyKWTNBDZDSNWJSR-UHFFFAOYSA-N
MW2002.85 g/mol
LogP35.48
Rot. Bonds83

About 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

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 (PubChem CID 101496236) has the molecular formula C126H180N6O14 and a molecular weight of 2002.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID101496236
Molecular FormulaC126H180N6O14
Molecular Weight2002.85 g/mol
Exact Mass2001.36
IUPAC Name1-[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
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCn4cc(COc5ccc(-c6ccc(OCc7cn(CCCCCCOc8cc9c%10cc(OCCCCCC)c(OCCCCCC)cc%10c%10cc(OCCCCCC)c(OCCCCCC)cc%10c9cc8OCCCCCC)nn7)cc6)cc5)nn4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C126H180N6O14/c1-11-21-31-47-69-133-115-81-103-105-83-117(135-71-49-33-23-13-3)121(139-75-53-37-27-17-7)87-109(105)113-91-125(123(141-77-55-39-29-19-9)89-111(113)107(103)85-119(115)137-73-51-35-25-15-5)143-79-57-43-41-45-67-131-93-99(127-129-131)95-145-101-63-59-97(60-64-101)98-61-65-102(66-62-98)146-96-100-94-132(130-128-100)68-46-42-44-58-80-144-126-92-114-110-88-122(140-76-54-38-28-18-8)118(136-72-50-34-24-14-4)84-106(110)104-82-116(134-70-48-32-22-12-2)120(138-74-52-36-26-16-6)86-108(104)112(114)90-124(126)142-78-56-40-30-20-10/h59-66,81-94H,11-58,67-80,95-96H2,1-10H3
InChIKeyKWTNBDZDSNWJSR-UHFFFAOYSA-N
XLogP35.48
TPSA190.64 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds83
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.85
LogP ≤ 535.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
5,11,17,23-tetratert-butyl-26,28-bis[[1-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]triazol-4-yl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol
CID 102232124
5-[(1-hexadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231347
5-[(1-octadecyltriazol-4-yl)methoxy]benzene-1,3-dicarbonyl chloride
CID 122231346
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
1-hexyl-4-[3,6,7,10,11-pentakis[(1-hexyltriazol-4-yl)oxy]triphenylen-2-yl]oxytriazole
CID 132578977
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
2,4,6-tris[1-[5-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)pentyl]triazol-4-yl]-1,3,5-triazine
CID 122206739
4-heptyl-1-octyltriazole
CID 146568784
1,4-dioctyltriazole
CID 22628762
5-hydroxy-7-[(1-octadecyltriazol-4-yl)methoxy]-2-phenylchromen-4-one
CID 155295029

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCn4cc(COc5ccc(-c6ccc(OCc7cn(CCCCCCOc8cc9c%10cc(OCCCCCC)c(OCCCCCC)cc%10c%10cc(OCCCCCC)c(OCCCCCC)cc%10c9cc8OCCCCCC)nn7)cc6)cc5)nn4)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 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?
The InChIKey is KWTNBDZDSNWJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H180N6O14/c1-11-21-31-47-69-133-115-81-103-105-83-117(135-71-49-33-23-13-3)121(139-75-53-37-27-17-7)87-109(105)113-91-125(123(141-77-55-39-29-19-9)89-111(113)107(103)85-119(115)137-73-51-35-25-15-5)143-79-57-43-41-45-67-131-93-99(127-129-131)95-145-101-63-59-97(60-64-101)98-61-65-102(66-62-98)146-96-100-94-132(130-128-100)68-46-42-44-58-80-144-126-92-114-110-88-122(140-76-54-38-28-18-8)118(136-72-50-34-24-14-4)84-106(110)104-82-116(134-70-48-32-22-12-2)120(138-74-52-36-26-16-6)86-108(104)112(114)90-124(126)142-78-56-40-30-20-10/h59-66,81-94H,11-58,67-80,95-96H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 2002.85 g/mol, XLogP of 35.48, 83 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101496236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).