2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene

C76H92O6 — CID 101153566

IUPAC2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCCCC3c4ccccc4-c4ccccc43)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCCCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C76H92O6/c1-5-9-27-43-77-71-49-65-66(50-72(71)78-44-28-10-6-2)70-54-76(82-48-32-16-14-18-34-56-59-37-21-25-41-63(59)64-42-26-22-38-60(56)64)74(80-46-30-12-8-4)52-68(70)67-51-73(79-45-29-11-7-3)75(53-69(65)67)81-47-31-15-13-17-33-55-57-35-19-23-39-61(57)62-40-24-20-36-58(55)62/h19-26,35-42,49-56H,5-18,27-34,43-48H2,1-4H3
InChIKeyITRXNNMRHQCJDJ-UHFFFAOYSA-N
MW1101.57 g/mol
LogP21.71
Rot. Bonds36

About 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene

2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene (PubChem CID 101153566) has the molecular formula C76H92O6 and a molecular weight of 1101.57 g/mol. Its IUPAC name is 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene.

Molecular Properties

Compound Name2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
PubChem CID101153566
Molecular FormulaC76H92O6
Molecular Weight1101.57 g/mol
Exact Mass1100.69
IUPAC Name2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
SMILESCCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCCCC3c4ccccc4-c4ccccc43)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCCCC3c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C76H92O6/c1-5-9-27-43-77-71-49-65-66(50-72(71)78-44-28-10-6-2)70-54-76(82-48-32-16-14-18-34-56-59-37-21-25-41-63(59)64-42-26-22-38-60(56)64)74(80-46-30-12-8-4)52-68(70)67-51-73(79-45-29-11-7-3)75(53-69(65)67)81-47-31-15-13-17-33-55-57-35-19-23-39-61(57)62-40-24-20-36-58(55)62/h19-26,35-42,49-56H,5-18,27-34,43-48H2,1-4H3
InChIKeyITRXNNMRHQCJDJ-UHFFFAOYSA-N
XLogP21.71
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.57
LogP ≤ 521.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3,6,7,10,11-pentapentoxytriphenylen-2-yl) 4-(9H-fluoren-9-yl)butanoate
CID 101153563
9-nonyl-9H-fluorene
CID 22568532
9-(9H-fluoren-9-yl)-2,3,6,7-tetraoctoxy-9H-fluorene
CID 102164450
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
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
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1-octadecoxy-2-phenylbenzene
CID 70983974
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene?
The IUPAC name of 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene (CID 101153566) is 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene.
What is the SMILES notation for 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene?
The canonical SMILES for 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene is CCCCCOc1cc2c(cc1OCCCCC)c1cc(OCCCCCCC3c4ccccc4-c4ccccc43)c(OCCCCC)cc1c1cc(OCCCCC)c(OCCCCCCC3c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene?
The InChIKey is ITRXNNMRHQCJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92O6/c1-5-9-27-43-77-71-49-65-66(50-72(71)78-44-28-10-6-2)70-54-76(82-48-32-16-14-18-34-56-59-37-21-25-41-63(59)64-42-26-22-38-60(56)64)74(80-46-30-12-8-4)52-68(70)67-51-73(79-45-29-11-7-3)75(53-69(65)67)81-47-31-15-13-17-33-55-57-35-19-23-39-61(57)62-40-24-20-36-58(55)62/h19-26,35-42,49-56H,5-18,27-34,43-48H2,1-4H3.
What are the key properties of 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene?
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene has a molecular weight of 1101.57 g/mol, XLogP of 21.71, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene is sourced from PubChem (CID 101153566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).