2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene

C78H132O6 — CID 100942085

IUPAC2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
SMILESCC(C)CCC[C@@H](C)CCOc1cc2c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)cc3c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)cc3c2cc1OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C78H132O6/c1-55(2)25-19-31-61(13)37-43-79-73-49-67-68(50-74(73)80-44-38-62(14)32-20-26-56(3)4)70-52-76(82-46-40-64(16)34-22-28-58(7)8)78(84-48-42-66(18)36-24-30-60(11)12)54-72(70)71-53-77(83-47-41-65(17)35-23-29-59(9)10)75(51-69(67)71)81-45-39-63(15)33-21-27-57(5)6/h49-66H,19-48H2,1-18H3/t61-,62-,63-,64-,65-,66-/m1/s1
InChIKeyWSHXRDYCQMLHTJ-HIRRWCBBSA-N
MW1165.91 g/mol
LogP24.53
Rot. Bonds48

About 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene

2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene (PubChem CID 100942085) has the molecular formula C78H132O6 and a molecular weight of 1165.91 g/mol. Its IUPAC name is 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene.

Molecular Properties

Compound Name2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
PubChem CID100942085
Molecular FormulaC78H132O6
Molecular Weight1165.91 g/mol
Exact Mass1165.00
IUPAC Name2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
SMILESCC(C)CCC[C@@H](C)CCOc1cc2c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)cc3c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)cc3c2cc1OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C78H132O6/c1-55(2)25-19-31-61(13)37-43-79-73-49-67-68(50-74(73)80-44-38-62(14)32-20-26-56(3)4)70-52-76(82-46-40-64(16)34-22-28-58(7)8)78(84-48-42-66(18)36-24-30-60(11)12)54-72(70)71-53-77(83-47-41-65(17)35-23-29-59(9)10)75(51-69(67)71)81-45-39-63(15)33-21-27-57(5)6/h49-66H,19-48H2,1-18H3/t61-,62-,63-,64-,65-,66-/m1/s1
InChIKeyWSHXRDYCQMLHTJ-HIRRWCBBSA-N
XLogP24.53
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.91
LogP ≤ 524.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
CID 177392539
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755
1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene
CID 87905468

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene?
The IUPAC name of 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene (CID 100942085) is 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene.
What is the SMILES notation for 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene?
The canonical SMILES for 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene is CC(C)CCC[C@@H](C)CCOc1cc2c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)cc3c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)cc3c2cc1OCC[C@H](C)CCCC(C)C.
What is the InChIKey of 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene?
The InChIKey is WSHXRDYCQMLHTJ-HIRRWCBBSA-N. The full InChI is InChI=1S/C78H132O6/c1-55(2)25-19-31-61(13)37-43-79-73-49-67-68(50-74(73)80-44-38-62(14)32-20-26-56(3)4)70-52-76(82-46-40-64(16)34-22-28-58(7)8)78(84-48-42-66(18)36-24-30-60(11)12)54-72(70)71-53-77(83-47-41-65(17)35-23-29-59(9)10)75(51-69(67)71)81-45-39-63(15)33-21-27-57(5)6/h49-66H,19-48H2,1-18H3/t61-,62-,63-,64-,65-,66-/m1/s1.
What are the key properties of 2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene?
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene has a molecular weight of 1165.91 g/mol, XLogP of 24.53, 48 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[(3R)-3,7-dimethyloctoxy]triphenylene is sourced from PubChem (CID 100942085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).