2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene

C166H226O14 — CID 132582581

About 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene

2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene (PubChem CID 132582581) has the molecular formula C166H226O14 and a molecular weight of 2445.62 g/mol. Its IUPAC name is 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene.

Molecular Properties

• Compound Name: 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene
• PubChem CID: 132582581
• Molecular Formula: C166H226O14
• Molecular Weight: 2445.62 g/mol
• Exact Mass: 2443.70
• IUPAC Name: 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene
• SMILES: CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCOc4c(C#Cc5ccc(CCCCC)cc5)c(C#Cc5ccc(CCCCC)cc5)c(OCCCCCCOc5cc6c7cc(OCCCCCC)c(OCCCCCC)cc7c7cc(OCCCCCC)c(OCCCCCC)cc7c6cc5OCCCCCC)c(C#Cc5ccc(CCCCC)cc5)c4C#Cc4ccc(CCCCC)cc4)c(OCCCCCC)cc3c2cc1OCCCCCC
• InChI: InChI=1S/C166H226O14/c1-15-29-43-61-103-167-153-117-141-143-119-155(169-105-63-45-31-17-3)159(173-109-67-49-35-21-7)123-147(143)151-127-163(161(175-111-69-51-37-23-9)125-149(151)145(141)121-157(153)171-107-65-47-33-19-5)177-113-71-53-55-73-115-179-165-137(99-95-133-87-79-129(80-88-133)75-57-39-25-11)139(101-97-135-91-83-131(84-92-135)77-59-41-27-13)166(140(102-98-136-93-85-132(86-94-136)78-60-42-28-14)138(165)100-96-134-89-81-130(82-90-134)76-58-40-26-12)180-116-74-56-54-72-114-178-164-128-152-148-124-160(174-110-68-50-36-22-8)156(170-106-64-46-32-18-4)120-144(148)142-118-154(168-104-62-44-30-16-2)158(172-108-66-48-34-20-6)122-146(142)150(152)126-162(164)176-112-70-52-38-24-10/h79-94,117-128H,15-78,103-116H2,1-14H3
• InChIKey: JQSCBNXYBUKZBK-UHFFFAOYSA-N
• XLogP: 46.76
• TPSA: 129.22 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 94
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.62
LogP ≤ 5	46.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene?

The IUPAC name of 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene (CID 132582581) is 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene.

What is the SMILES notation for 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene?

The canonical SMILES for 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCOc4c(C#Cc5ccc(CCCCC)cc5)c(C#Cc5ccc(CCCCC)cc5)c(OCCCCCCOc5cc6c7cc(OCCCCCC)c(OCCCCCC)cc7c7cc(OCCCCCC)c(OCCCCCC)cc7c6cc5OCCCCCC)c(C#Cc5ccc(CCCCC)cc5)c4C#Cc4ccc(CCCCC)cc4)c(OCCCCCC)cc3c2cc1OCCCCCC.

What is the InChIKey of 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene?

The InChIKey is JQSCBNXYBUKZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C166H226O14/c1-15-29-43-61-103-167-153-117-141-143-119-155(169-105-63-45-31-17-3)159(173-109-67-49-35-21-7)123-147(143)151-127-163(161(175-111-69-51-37-23-9)125-149(151)145(141)121-157(153)171-107-65-47-33-19-5)177-113-71-53-55-73-115-179-165-137(99-95-133-87-79-129(80-88-133)75-57-39-25-11)139(101-97-135-91-83-131(84-92-135)77-59-41-27-13)166(140(102-98-136-93-85-132(86-94-136)78-60-42-28-14)138(165)100-96-134-89-81-130(82-90-134)76-58-40-26-12)180-116-74-56-54-72-114-178-164-128-152-148-124-160(174-110-68-50-36-22-8)156(170-106-64-46-32-18-4)120-144(148)142-118-154(168-104-62-44-30-16-2)158(172-108-66-48-34-20-6)122-146(142)150(152)126-162(164)176-112-70-52-38-24-10/h79-94,117-128H,15-78,103-116H2,1-14H3.

What are the key properties of 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene?

2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene has a molecular weight of 2445.62 g/mol, XLogP of 46.76, 94 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7,10-pentahexoxy-11-[6-[4-[6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexoxy]-2,3,5,6-tetrakis[2-(4-pentylphenyl)ethynyl]phenoxy]hexoxy]triphenylene is sourced from PubChem (CID 132582581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).