2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene

C64H96O7 — CID 132990482

IUPAC2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(-c4ccc(OCCCCC)c(OCCCCC)c4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C64H96O7/c1-8-15-22-29-38-66-59-45-53-52(44-51(59)50-34-35-58(65-36-27-20-13-6)60(43-50)67-37-28-21-14-7)54-46-61(68-39-30-23-16-9-2)63(70-41-32-25-18-11-4)48-56(54)57-49-64(71-42-33-26-19-12-5)62(47-55(53)57)69-40-31-24-17-10-3/h34-35,43-49H,8-33,36-42H2,1-7H3
InChIKeyWTMJIQXZGHZICJ-UHFFFAOYSA-N
MW977.46 g/mol
LogP19.75
Rot. Bonds41

About 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene

2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene (PubChem CID 132990482) has the molecular formula C64H96O7 and a molecular weight of 977.46 g/mol. Its IUPAC name is 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene.

Molecular Properties

Compound Name2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
PubChem CID132990482
Molecular FormulaC64H96O7
Molecular Weight977.46 g/mol
Exact Mass976.72
IUPAC Name2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(-c4ccc(OCCCCC)c(OCCCCC)c4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C64H96O7/c1-8-15-22-29-38-66-59-45-53-52(44-51(59)50-34-35-58(65-36-27-20-13-6)60(43-50)67-37-28-21-14-7)54-46-61(68-39-30-23-16-9-2)63(70-41-32-25-18-11-4)48-56(54)57-49-64(71-42-33-26-19-12-5)62(47-55(53)57)69-40-31-24-17-10-3/h34-35,43-49H,8-33,36-42H2,1-7H3
InChIKeyWTMJIQXZGHZICJ-UHFFFAOYSA-N
XLogP19.75
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.46
LogP ≤ 519.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
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-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
3,6-bis(3,4-dipentoxyphenyl)-1,2,4,5-tetrazine
CID 102109061
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
1,4,5,8-tetrahexoxyanthracene
CID 101142141

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene?
The IUPAC name of 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene (CID 132990482) is 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene.
What is the SMILES notation for 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene?
The canonical SMILES for 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(-c4ccc(OCCCCC)c(OCCCCC)c4)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene?
The InChIKey is WTMJIQXZGHZICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H96O7/c1-8-15-22-29-38-66-59-45-53-52(44-51(59)50-34-35-58(65-36-27-20-13-6)60(43-50)67-37-28-21-14-7)54-46-61(68-39-30-23-16-9-2)63(70-41-32-25-18-11-4)48-56(54)57-49-64(71-42-33-26-19-12-5)62(47-55(53)57)69-40-31-24-17-10-3/h34-35,43-49H,8-33,36-42H2,1-7H3.
What are the key properties of 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene?
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene has a molecular weight of 977.46 g/mol, XLogP of 19.75, 41 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene is sourced from PubChem (CID 132990482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).