2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene

C42H58O4 — CID 101403410

IUPAC2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene
SMILESCCCCCCOc1cc2c3cc#ccc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C42H58O4/c1-5-9-13-19-25-43-39-29-35-33-23-17-18-24-34(33)36-30-40(44-26-20-14-10-6-2)42(46-28-22-16-12-8-4)32-38(36)37(35)31-41(39)45-27-21-15-11-7-3/h23-24,29-32H,5-16,19-22,25-28H2,1-4H3
InChIKeyAAFOKGDXNYDSPW-UHFFFAOYSA-N
MW626.92 g/mol
LogP12.58
Rot. Bonds24

About 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene

2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene (PubChem CID 101403410) has the molecular formula C42H58O4 and a molecular weight of 626.92 g/mol. Its IUPAC name is 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene.

Molecular Properties

Compound Name2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene
PubChem CID101403410
Molecular FormulaC42H58O4
Molecular Weight626.92 g/mol
Exact Mass626.43
IUPAC Name2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene
SMILESCCCCCCOc1cc2c3cc#ccc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C42H58O4/c1-5-9-13-19-25-43-39-29-35-33-23-17-18-24-34(33)36-30-40(44-26-20-14-10-6-2)42(46-28-22-16-12-8-4)32-38(36)37(35)31-41(39)45-27-21-15-11-7-3/h23-24,29-32H,5-16,19-22,25-28H2,1-4H3
InChIKeyAAFOKGDXNYDSPW-UHFFFAOYSA-N
XLogP12.58
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,3-dihexoxycyclohexa-1,3-dien-5-yne
CID 10778861
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
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
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

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene?
The IUPAC name of 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene (CID 101403410) is 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene.
What is the SMILES notation for 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene?
The canonical SMILES for 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene is CCCCCCOc1cc2c3cc#ccc3c3cc(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene?
The InChIKey is AAFOKGDXNYDSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58O4/c1-5-9-13-19-25-43-39-29-35-33-23-17-18-24-34(33)36-30-40(44-26-20-14-10-6-2)42(46-28-22-16-12-8-4)32-38(36)37(35)31-41(39)45-27-21-15-11-7-3/h23-24,29-32H,5-16,19-22,25-28H2,1-4H3.
What are the key properties of 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene?
2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene has a molecular weight of 626.92 g/mol, XLogP of 12.58, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrahexoxy-10,11-didehydrotriphenylene is sourced from PubChem (CID 101403410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).