2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane

C42H54O9 — CID 101443602

IUPAC2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCC4CO4)cc3c3cc(OCC4CO4)c(OCCCCC)cc3c2cc1OCC1CO1
InChIInChI=1S/C42H54O9/c1-4-7-10-13-43-37-16-31-32-17-38(44-14-11-8-5-2)41(50-26-29-23-47-29)20-35(32)36-21-42(51-27-30-24-48-30)39(45-15-12-9-6-3)18-33(36)34(31)19-40(37)49-25-28-22-46-28/h16-21,28-30H,4-15,22-27H2,1-3H3
InChIKeyCDQFJONOQKLXII-UHFFFAOYSA-N
MW702.88 g/mol
LogP9.19
Rot. Bonds24

About 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane

2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane (PubChem CID 101443602) has the molecular formula C42H54O9 and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane
PubChem CID101443602
Molecular FormulaC42H54O9
Molecular Weight702.88 g/mol
Exact Mass702.38
IUPAC Name2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane
SMILESCCCCCOc1cc2c3cc(OCCCCC)c(OCC4CO4)cc3c3cc(OCC4CO4)c(OCCCCC)cc3c2cc1OCC1CO1
InChIInChI=1S/C42H54O9/c1-4-7-10-13-43-37-16-31-32-17-38(44-14-11-8-5-2)41(50-26-29-23-47-29)20-35(32)36-21-42(51-27-30-24-48-30)39(45-15-12-9-6-3)18-33(36)34(31)19-40(37)49-25-28-22-46-28/h16-21,28-30H,4-15,22-27H2,1-3H3
InChIKeyCDQFJONOQKLXII-UHFFFAOYSA-N
XLogP9.19
TPSA92.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane with MolForge

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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
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
N-[3-butoxy-4-(oxiran-2-ylmethoxy)phenyl]-N-oxidohydroxylamine
CID 163146070
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
2-(pentoxymethyl)oxirane
CID 160890113
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
3,6,7,10-tetrapentoxytriphenylene-2,11-diol
CID 10031566
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492

Frequently Asked Questions

What is the IUPAC name of 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane?
The IUPAC name of 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane (CID 101443602) is 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane.
What is the SMILES notation for 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane?
The canonical SMILES for 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane is CCCCCOc1cc2c3cc(OCCCCC)c(OCC4CO4)cc3c3cc(OCC4CO4)c(OCCCCC)cc3c2cc1OCC1CO1.
What is the InChIKey of 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane?
The InChIKey is CDQFJONOQKLXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54O9/c1-4-7-10-13-43-37-16-31-32-17-38(44-14-11-8-5-2)41(50-26-29-23-47-29)20-35(32)36-21-42(51-27-30-24-48-30)39(45-15-12-9-6-3)18-33(36)34(31)19-40(37)49-25-28-22-46-28/h16-21,28-30H,4-15,22-27H2,1-3H3.
What are the key properties of 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane?
2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane has a molecular weight of 702.88 g/mol, XLogP of 9.19, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,11-bis(oxiran-2-ylmethoxy)-3,7,10-tripentoxytriphenylen-2-yl]oxymethyl]oxirane is sourced from PubChem (CID 101443602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).