2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene

C42H48O6 — CID 101369434

IUPAC2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene
SMILESC=COCCc1cc2c3cc(CCOC=C)c(CCOC=C)cc3c3cc(CCOC=C)c(CCOC=C)cc3c2cc1CCOC=C
InChIInChI=1S/C42H48O6/c1-7-43-19-13-31-25-37-38(26-32(31)14-20-44-8-2)40-28-34(16-22-46-10-4)36(18-24-48-12-6)30-42(40)41-29-35(17-23-47-11-5)33(27-39(37)41)15-21-45-9-3/h7-12,25-30H,1-6,13-24H2
InChIKeyCUVUTPOIPBGCCQ-UHFFFAOYSA-N
MW648.84 g/mol
LogP9.36
Rot. Bonds24

About 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene

2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene (PubChem CID 101369434) has the molecular formula C42H48O6 and a molecular weight of 648.84 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene
PubChem CID101369434
Molecular FormulaC42H48O6
Molecular Weight648.84 g/mol
Exact Mass648.35
IUPAC Name2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene
SMILESC=COCCc1cc2c3cc(CCOC=C)c(CCOC=C)cc3c3cc(CCOC=C)c(CCOC=C)cc3c2cc1CCOC=C
InChIInChI=1S/C42H48O6/c1-7-43-19-13-31-25-37-38(26-32(31)14-20-44-8-2)40-28-34(16-22-46-10-4)36(18-24-48-12-6)30-42(40)41-29-35(17-23-47-11-5)33(27-39(37)41)15-21-45-9-3/h7-12,25-30H,1-6,13-24H2
InChIKeyCUVUTPOIPBGCCQ-UHFFFAOYSA-N
XLogP9.36
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.84
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene?
The IUPAC name of 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene (CID 101369434) is 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene is C=COCCc1cc2c3cc(CCOC=C)c(CCOC=C)cc3c3cc(CCOC=C)c(CCOC=C)cc3c2cc1CCOC=C.
What is the InChIKey of 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene?
The InChIKey is CUVUTPOIPBGCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48O6/c1-7-43-19-13-31-25-37-38(26-32(31)14-20-44-8-2)40-28-34(16-22-46-10-4)36(18-24-48-12-6)30-42(40)41-29-35(17-23-47-11-5)33(27-39(37)41)15-21-45-9-3/h7-12,25-30H,1-6,13-24H2.
What are the key properties of 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene?
2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene has a molecular weight of 648.84 g/mol, XLogP of 9.36, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7,10,11-hexakis(2-ethenoxyethyl)triphenylene is sourced from PubChem (CID 101369434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).