6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate

C90H108O18 — CID 101033118

IUPAC6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate
SMILESO=C(OCCCCCCOc1cc2c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCCOC(=O)C4=CC=CC4)cc3c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCCOC(=O)C4=CC=CC4)cc3c2cc1OCCCCCCOC(=O)C1=CC=CC1)C1=CC=CC1
InChIInChI=1S/C90H108O18/c91-85(67-37-13-14-38-67)103-55-31-7-1-25-49-97-79-61-73-74(62-80(79)98-50-26-2-8-32-56-104-86(92)68-39-15-16-40-68)76-64-82(100-52-28-4-10-34-58-106-88(94)70-43-19-20-44-70)84(102-54-30-6-12-36-60-108-90(96)72-47-23-24-48-72)66-78(76)77-65-83(101-53-29-5-11-35-59-107-89(95)71-45-21-22-46-71)81(63-75(73)77)99-51-27-3-9-33-57-105-87(93)69-41-17-18-42-69/h13-24,37,39,41,43,45,47,61-66H,1-12,25-36,38,40,42,44,46,48-60H2
InChIKeyKYAJGFOEGMSEMN-UHFFFAOYSA-N
MW1477.84 g/mol
LogP19.36
Rot. Bonds54

About 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate

6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate (PubChem CID 101033118) has the molecular formula C90H108O18 and a molecular weight of 1477.84 g/mol. Its IUPAC name is 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Name6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate
PubChem CID101033118
Molecular FormulaC90H108O18
Molecular Weight1477.84 g/mol
Exact Mass1476.75
IUPAC Name6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate
SMILESO=C(OCCCCCCOc1cc2c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCCOC(=O)C4=CC=CC4)cc3c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCCOC(=O)C4=CC=CC4)cc3c2cc1OCCCCCCOC(=O)C1=CC=CC1)C1=CC=CC1
InChIInChI=1S/C90H108O18/c91-85(67-37-13-14-38-67)103-55-31-7-1-25-49-97-79-61-73-74(62-80(79)98-50-26-2-8-32-56-104-86(92)68-39-15-16-40-68)76-64-82(100-52-28-4-10-34-58-106-88(94)70-43-19-20-44-70)84(102-54-30-6-12-36-60-108-90(96)72-47-23-24-48-72)66-78(76)77-65-83(101-53-29-5-11-35-59-107-89(95)71-45-21-22-46-71)81(63-75(73)77)99-51-27-3-9-33-57-105-87(93)69-41-17-18-42-69/h13-24,37,39,41,43,45,47,61-66H,1-12,25-36,38,40,42,44,46,48-60H2
InChIKeyKYAJGFOEGMSEMN-UHFFFAOYSA-N
XLogP19.36
TPSA213.18 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001477.84
LogP ≤ 519.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexyl cyclopenta-1,3-diene-1-carboxylate
CID 101033116
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecyl] benzene-1,3-dicarboxylate
CID 102419915
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctyl 4-ethynylbenzoate
CID 141224319
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
10-[3,6,7,10,11-pentakis(10-hydroxydecoxy)triphenylen-2-yl]oxydecan-1-ol
CID 101376411
8-[3-(7-carboxyheptoxy)-6,7,10,11-tetrahexoxytriphenylen-2-yl]oxyoctanoic acid
CID 101162406
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
6-(6,7,10,11-tetrahexoxy-3-methoxytriphenylen-2-yl)oxyhexyl 2-(1,3-dithiol-2-ylidene)-1,3-dithiole-4-carboxylate
CID 101033119

Frequently Asked Questions

What is the IUPAC name of 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
The IUPAC name of 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate (CID 101033118) is 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate.
What is the SMILES notation for 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
The canonical SMILES for 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate is O=C(OCCCCCCOc1cc2c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCCOC(=O)C4=CC=CC4)cc3c3cc(OCCCCCCOC(=O)C4=CC=CC4)c(OCCCCCCOC(=O)C4=CC=CC4)cc3c2cc1OCCCCCCOC(=O)C1=CC=CC1)C1=CC=CC1.
What is the InChIKey of 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
The InChIKey is KYAJGFOEGMSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H108O18/c91-85(67-37-13-14-38-67)103-55-31-7-1-25-49-97-79-61-73-74(62-80(79)98-50-26-2-8-32-56-104-86(92)68-39-15-16-40-68)76-64-82(100-52-28-4-10-34-58-106-88(94)70-43-19-20-44-70)84(102-54-30-6-12-36-60-108-90(96)72-47-23-24-48-72)66-78(76)77-65-83(101-53-29-5-11-35-59-107-89(95)71-45-21-22-46-71)81(63-75(73)77)99-51-27-3-9-33-57-105-87(93)69-41-17-18-42-69/h13-24,37,39,41,43,45,47,61-66H,1-12,25-36,38,40,42,44,46,48-60H2.
What are the key properties of 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate?
6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 1477.84 g/mol, XLogP of 19.36, 54 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6,7,10,11-pentakis[6-(cyclopenta-1,3-diene-1-carbonyloxy)hexoxy]triphenylen-2-yl]oxyhexyl cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 101033118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).