2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene

C103H156O12 — CID 100981967

About 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene

2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene (PubChem CID 100981967) has the molecular formula C103H156O12 and a molecular weight of 1586.37 g/mol. Its IUPAC name is 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene.

Molecular Properties

• Compound Name: 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
• PubChem CID: 100981967
• Molecular Formula: C103H156O12
• Molecular Weight: 1586.37 g/mol
• Exact Mass: 1585.16
• IUPAC Name: 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
• SMILES: CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCOc4cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc4OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
• InChI: InChI=1S/C103H156O12/c1-11-21-31-44-56-104-92-68-80-82-70-94(106-58-46-33-23-13-3)98(110-62-50-37-27-17-7)74-86(82)90-78-102(100(112-64-52-39-29-19-9)76-88(90)84(80)72-96(92)108-60-48-35-25-15-5)114-66-54-42-41-43-55-67-115-103-79-91-87-75-99(111-63-51-38-28-18-8)95(107-59-47-34-24-14-4)71-83(87)81-69-93(105-57-45-32-22-12-2)97(109-61-49-36-26-16-6)73-85(81)89(91)77-101(103)113-65-53-40-30-20-10/h68-79H,11-67H2,1-10H3
• InChIKey: KYCLIYZEOPFQSH-UHFFFAOYSA-N
• XLogP: 31.61
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 70
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.37
LogP ≤ 5	31.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene?

The IUPAC name of 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene (CID 100981967) is 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene.

What is the SMILES notation for 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene?

The canonical SMILES for 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCCCCOc4cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc4OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.

What is the InChIKey of 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene?

The InChIKey is KYCLIYZEOPFQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H156O12/c1-11-21-31-44-56-104-92-68-80-82-70-94(106-58-46-33-23-13-3)98(110-62-50-37-27-17-7)74-86(82)90-78-102(100(112-64-52-39-29-19-9)76-88(90)84(80)72-96(92)108-60-48-35-25-15-5)114-66-54-42-41-43-55-67-115-103-79-91-87-75-99(111-63-51-38-28-18-8)95(107-59-47-34-24-14-4)71-83(87)81-69-93(105-57-45-32-22-12-2)97(109-61-49-36-26-16-6)73-85(81)89(91)77-101(103)113-65-53-40-30-20-10/h68-79H,11-67H2,1-10H3.

What are the key properties of 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene?

2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene has a molecular weight of 1586.37 g/mol, XLogP of 31.61, 70 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene is sourced from PubChem (CID 100981967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).