10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol

C78H132O12 — CID 101376411

IUPAC10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol
SMILESOCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCO)c(OCCCCCCCCCCO)cc3c3cc(OCCCCCCCCCCO)c(OCCCCCCCCCCO)cc3c2cc1OCCCCCCCCCCO
InChIInChI=1S/C78H132O12/c79-49-37-25-13-1-7-19-31-43-55-85-73-61-67-68(62-74(73)86-56-44-32-20-8-2-14-26-38-50-80)70-64-76(88-58-46-34-22-10-4-16-28-40-52-82)78(90-60-48-36-24-12-6-18-30-42-54-84)66-72(70)71-65-77(89-59-47-35-23-11-5-17-29-41-53-83)75(63-69(67)71)87-57-45-33-21-9-3-15-27-39-51-81/h61-66,79-84H,1-60H2
InChIKeyWKVKMUCNXOVOOA-UHFFFAOYSA-N
MW1261.90 g/mol
LogP20.10
Rot. Bonds66

About 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol

10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol (PubChem CID 101376411) has the molecular formula C78H132O12 and a molecular weight of 1261.90 g/mol. Its IUPAC name is 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol.

Molecular Properties

Compound Name10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol
PubChem CID101376411
Molecular FormulaC78H132O12
Molecular Weight1261.90 g/mol
Exact Mass1260.97
IUPAC Name10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol
SMILESOCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCO)c(OCCCCCCCCCCO)cc3c3cc(OCCCCCCCCCCO)c(OCCCCCCCCCCO)cc3c2cc1OCCCCCCCCCCO
InChIInChI=1S/C78H132O12/c79-49-37-25-13-1-7-19-31-43-55-85-73-61-67-68(62-74(73)86-56-44-32-20-8-2-14-26-38-50-80)70-64-76(88-58-46-34-22-10-4-16-28-40-52-82)78(90-60-48-36-24-12-6-18-30-42-54-84)66-72(70)71-65-77(89-59-47-35-23-11-5-17-29-41-53-83)75(63-69(67)71)87-57-45-33-21-9-3-15-27-39-51-81/h61-66,79-84H,1-60H2
InChIKeyWKVKMUCNXOVOOA-UHFFFAOYSA-N
XLogP20.10
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.90
LogP ≤ 520.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol with MolForge

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Related Compounds

8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
11-[[6,12,13,19,20-pentakis(11-hydroxyundecoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxy]undecan-1-ol
CID 10419007
4-(7-hydroxyheptoxy)-2,3,6-trimethylphenol
CID 10659422
15-[2-(15-hydroxypentadecoxy)phenoxy]pentadecan-1-ol
CID 139621951
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
2,3-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-[2,3-bis(4-hydroxybutoxy)phenoxy]butan-1-ol
CID 135239341
6-[2,3,5,6-tetrafluoro-4-(6-hydroxyhexoxy)phenoxy]hexan-1-ol
CID 177082644
11-[2-[2-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 139835438
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755

Frequently Asked Questions

What is the IUPAC name of 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol?
The IUPAC name of 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol (CID 101376411) is 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol.
What is the SMILES notation for 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol?
The canonical SMILES for 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol is OCCCCCCCCCCOc1cc2c3cc(OCCCCCCCCCCO)c(OCCCCCCCCCCO)cc3c3cc(OCCCCCCCCCCO)c(OCCCCCCCCCCO)cc3c2cc1OCCCCCCCCCCO.
What is the InChIKey of 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol?
The InChIKey is WKVKMUCNXOVOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H132O12/c79-49-37-25-13-1-7-19-31-43-55-85-73-61-67-68(62-74(73)86-56-44-32-20-8-2-14-26-38-50-80)70-64-76(88-58-46-34-22-10-4-16-28-40-52-82)78(90-60-48-36-24-12-6-18-30-42-54-84)66-72(70)71-65-77(89-59-47-35-23-11-5-17-29-41-53-83)75(63-69(67)71)87-57-45-33-21-9-3-15-27-39-51-81/h61-66,79-84H,1-60H2.
What are the key properties of 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol?
10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol has a molecular weight of 1261.90 g/mol, XLogP of 20.10, 66 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol is sourced from PubChem (CID 101376411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).