2,3,6,7,10,11-hexabutoxytriphenylene

C42H60O6 — CID 10908485

IUPAC2,3,6,7,10,11-hexabutoxytriphenylene
SMILESCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCC)c(OCCCC)cc3c2cc1OCCCC
InChIInChI=1S/C42H60O6/c1-7-13-19-43-37-25-31-32(26-38(37)44-20-14-8-2)34-28-40(46-22-16-10-4)42(48-24-18-12-6)30-36(34)35-29-41(47-23-17-11-5)39(27-33(31)35)45-21-15-9-3/h25-30H,7-24H2,1-6H3
InChIKeyKNEJSELDOYMNMV-UHFFFAOYSA-N
MW660.94 g/mol
LogP12.22
Rot. Bonds24

About 2,3,6,7,10,11-hexabutoxytriphenylene

2,3,6,7,10,11-hexabutoxytriphenylene (PubChem CID 10908485) has the molecular formula C42H60O6 and a molecular weight of 660.94 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexabutoxytriphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexabutoxytriphenylene
PubChem CID10908485
Molecular FormulaC42H60O6
Molecular Weight660.94 g/mol
Exact Mass660.44
IUPAC Name2,3,6,7,10,11-hexabutoxytriphenylene
SMILESCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCC)c(OCCCC)cc3c2cc1OCCCC
InChIInChI=1S/C42H60O6/c1-7-13-19-43-37-25-31-32(26-38(37)44-20-14-8-2)34-28-40(46-22-16-10-4)42(48-24-18-12-6)30-36(34)35-29-41(47-23-17-11-5)39(27-33(31)35)45-21-15-9-3/h25-30H,7-24H2,1-6H3
InChIKeyKNEJSELDOYMNMV-UHFFFAOYSA-N
XLogP12.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.94
LogP ≤ 512.22
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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Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexabutoxytriphenylene?
The IUPAC name of 2,3,6,7,10,11-hexabutoxytriphenylene (CID 10908485) is 2,3,6,7,10,11-hexabutoxytriphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexabutoxytriphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexabutoxytriphenylene is CCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCC)c(OCCCC)cc3c2cc1OCCCC.
What is the InChIKey of 2,3,6,7,10,11-hexabutoxytriphenylene?
The InChIKey is KNEJSELDOYMNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O6/c1-7-13-19-43-37-25-31-32(26-38(37)44-20-14-8-2)34-28-40(46-22-16-10-4)42(48-24-18-12-6)30-36(34)35-29-41(47-23-17-11-5)39(27-33(31)35)45-21-15-9-3/h25-30H,7-24H2,1-6H3.
What are the key properties of 2,3,6,7,10,11-hexabutoxytriphenylene?
2,3,6,7,10,11-hexabutoxytriphenylene has a molecular weight of 660.94 g/mol, XLogP of 12.22, 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-hexabutoxytriphenylene is sourced from PubChem (CID 10908485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).