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

C99H148O12 — CID 100981965

IUPAC2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCOc4cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc4OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C99H148O12/c1-11-21-31-41-52-100-88-64-76-78-66-90(102-54-43-33-23-13-3)94(106-58-47-37-27-17-7)70-82(78)86-74-98(96(108-60-49-39-29-19-9)72-84(86)80(76)68-92(88)104-56-45-35-25-15-5)110-62-51-63-111-99-75-87-83-71-95(107-59-48-38-28-18-8)91(103-55-44-34-24-14-4)67-79(83)77-65-89(101-53-42-32-22-12-2)93(105-57-46-36-26-16-6)69-81(77)85(87)73-97(99)109-61-50-40-30-20-10/h64-75H,11-63H2,1-10H3
InChIKeyGXRYWWIUTGOEIZ-UHFFFAOYSA-N
MW1530.26 g/mol
LogP30.04
Rot. Bonds66

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

2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene (PubChem CID 100981965) has the molecular formula C99H148O12 and a molecular weight of 1530.26 g/mol. Its IUPAC name is 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene.

Molecular Properties

Compound Name2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
PubChem CID100981965
Molecular FormulaC99H148O12
Molecular Weight1530.26 g/mol
Exact Mass1529.10
IUPAC Name2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCOc4cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc4OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C99H148O12/c1-11-21-31-41-52-100-88-64-76-78-66-90(102-54-43-33-23-13-3)94(106-58-47-37-27-17-7)70-82(78)86-74-98(96(108-60-49-39-29-19-9)72-84(86)80(76)68-92(88)104-56-45-35-25-15-5)110-62-51-63-111-99-75-87-83-71-95(107-59-48-38-28-18-8)91(103-55-44-34-24-14-4)67-79(83)77-65-89(101-53-42-32-22-12-2)93(105-57-46-36-26-16-6)69-81(77)85(87)73-97(99)109-61-50-40-30-20-10/h64-75H,11-63H2,1-10H3
InChIKeyGXRYWWIUTGOEIZ-UHFFFAOYSA-N
XLogP30.04
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds66
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001530.26
LogP ≤ 530.04
H-Bond Donors ≤ 50
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'}

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Related Compounds

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
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene?
The IUPAC name of 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene (CID 100981965) is 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene.
What is the SMILES notation for 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene?
The canonical SMILES for 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCOc4cc5c6cc(OCCCCCC)c(OCCCCCC)cc6c6cc(OCCCCCC)c(OCCCCCC)cc6c5cc4OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene?
The InChIKey is GXRYWWIUTGOEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H148O12/c1-11-21-31-41-52-100-88-64-76-78-66-90(102-54-43-33-23-13-3)94(106-58-47-37-27-17-7)70-82(78)86-74-98(96(108-60-49-39-29-19-9)72-84(86)80(76)68-92(88)104-56-45-35-25-15-5)110-62-51-63-111-99-75-87-83-71-95(107-59-48-38-28-18-8)91(103-55-44-34-24-14-4)67-79(83)77-65-89(101-53-42-32-22-12-2)93(105-57-46-36-26-16-6)69-81(77)85(87)73-97(99)109-61-50-40-30-20-10/h64-75H,11-63H2,1-10H3.
What are the key properties of 2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene?
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene has a molecular weight of 1530.26 g/mol, XLogP of 30.04, 66 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-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene is sourced from PubChem (CID 100981965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).