2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene

C60H69F27O6 — CID 101266773

IUPAC2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene
SMILESCCCCCCCOc1cc2c3cc(OCCCCCCC)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c3cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCCCC)cc3c2cc1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C60H69F27O6/c1-4-7-10-13-16-25-88-43-31-37-38-32-44(89-26-17-14-11-8-5-2)47(92-29-20-23-50(63,64)53(69,70)56(75,76)59(82,83)84)35-41(38)42-36-48(93-30-21-24-51(65,66)54(71,72)57(77,78)60(85,86)87)45(90-27-18-15-12-9-6-3)33-39(42)40(37)34-46(43)91-28-19-22-49(61,62)52(67,68)55(73,74)58(79,80)81/h31-36H,4-30H2,1-3H3
InChIKeyKJPSMOLXCTUNIV-UHFFFAOYSA-N
MW1399.15 g/mol
LogP23.08
Rot. Bonds42

About 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene

2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene (PubChem CID 101266773) has the molecular formula C60H69F27O6 and a molecular weight of 1399.15 g/mol. Its IUPAC name is 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene.

Molecular Properties

Compound Name2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene
PubChem CID101266773
Molecular FormulaC60H69F27O6
Molecular Weight1399.15 g/mol
Exact Mass1398.47
IUPAC Name2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene
SMILESCCCCCCCOc1cc2c3cc(OCCCCCCC)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c3cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCCCC)cc3c2cc1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C60H69F27O6/c1-4-7-10-13-16-25-88-43-31-37-38-32-44(89-26-17-14-11-8-5-2)47(92-29-20-23-50(63,64)53(69,70)56(75,76)59(82,83)84)35-41(38)42-36-48(93-30-21-24-51(65,66)54(71,72)57(77,78)60(85,86)87)45(90-27-18-15-12-9-6-3)33-39(42)40(37)34-46(43)91-28-19-22-49(61,62)52(67,68)55(73,74)58(79,80)81/h31-36H,4-30H2,1-3H3
InChIKeyKJPSMOLXCTUNIV-UHFFFAOYSA-N
XLogP23.08
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.15
LogP ≤ 523.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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
2,7-dimethoxy-3,6,10,11-tetrapentoxytriphenylene
CID 10054806
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294

Frequently Asked Questions

What is the IUPAC name of 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene?
The IUPAC name of 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene (CID 101266773) is 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene.
What is the SMILES notation for 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene?
The canonical SMILES for 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene is CCCCCCCOc1cc2c3cc(OCCCCCCC)c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3c3cc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OCCCCCCC)cc3c2cc1OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene?
The InChIKey is KJPSMOLXCTUNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H69F27O6/c1-4-7-10-13-16-25-88-43-31-37-38-32-44(89-26-17-14-11-8-5-2)47(92-29-20-23-50(63,64)53(69,70)56(75,76)59(82,83)84)35-41(38)42-36-48(93-30-21-24-51(65,66)54(71,72)57(77,78)60(85,86)87)45(90-27-18-15-12-9-6-3)33-39(42)40(37)34-46(43)91-28-19-22-49(61,62)52(67,68)55(73,74)58(79,80)81/h31-36H,4-30H2,1-3H3.
What are the key properties of 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene?
2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene has a molecular weight of 1399.15 g/mol, XLogP of 23.08, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,11-triheptoxy-3,7,10-tris(4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)triphenylene is sourced from PubChem (CID 101266773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).