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

C54H68O4 — CID 132990475

IUPAC2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)c1cc(-c3ccccc3)c(OCCCCCC)cc1c1cc(OCCCCCC)c(-c3ccccc3)cc21
InChIInChI=1S/C54H68O4/c1-5-9-13-23-31-55-51-37-47-45(35-43(51)41-27-19-17-20-28-41)49-39-53(57-33-25-15-11-7-3)54(58-34-26-16-12-8-4)40-50(49)46-36-44(42-29-21-18-22-30-42)52(38-48(46)47)56-32-24-14-10-6-2/h17-22,27-30,35-40H,5-16,23-26,31-34H2,1-4H3
InChIKeySCZGVMSMDBRKKO-UHFFFAOYSA-N
MW781.13 g/mol
LogP16.32
Rot. Bonds26

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

2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene (PubChem CID 132990475) has the molecular formula C54H68O4 and a molecular weight of 781.13 g/mol. Its IUPAC name is 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene.

Molecular Properties

Compound Name2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
PubChem CID132990475
Molecular FormulaC54H68O4
Molecular Weight781.13 g/mol
Exact Mass780.51
IUPAC Name2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)c1cc(-c3ccccc3)c(OCCCCCC)cc1c1cc(OCCCCCC)c(-c3ccccc3)cc21
InChIInChI=1S/C54H68O4/c1-5-9-13-23-31-55-51-37-47-45(35-43(51)41-27-19-17-20-28-41)49-39-53(57-33-25-15-11-7-3)54(58-34-26-16-12-8-4)40-50(49)46-36-44(42-29-21-18-22-30-42)52(38-48(46)47)56-32-24-14-10-6-2/h17-22,27-30,35-40H,5-16,23-26,31-34H2,1-4H3
InChIKeySCZGVMSMDBRKKO-UHFFFAOYSA-N
XLogP16.32
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.13
LogP ≤ 516.32
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-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
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
1-octadecoxy-2-phenylbenzene
CID 70983974
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
1-heptoxy-2,3-diphenylbenzene
CID 91223664
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,7-bis[6-(9H-fluoren-9-yl)hexoxy]-3,6,10,11-tetrapentoxytriphenylene
CID 101153566
1-pentoxy-2-(4-phenylphenyl)benzene
CID 173284868
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
3-decoxy-4-phenylbenzoyl chloride
CID 139626660

Frequently Asked Questions

What is the IUPAC name of 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene?
The IUPAC name of 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene (CID 132990475) is 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene.
What is the SMILES notation for 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene?
The canonical SMILES for 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene is CCCCCCOc1cc2c(cc1OCCCCCC)c1cc(-c3ccccc3)c(OCCCCCC)cc1c1cc(OCCCCCC)c(-c3ccccc3)cc21.
What is the InChIKey of 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene?
The InChIKey is SCZGVMSMDBRKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68O4/c1-5-9-13-23-31-55-51-37-47-45(35-43(51)41-27-19-17-20-28-41)49-39-53(57-33-25-15-11-7-3)54(58-34-26-16-12-8-4)40-50(49)46-36-44(42-29-21-18-22-30-42)52(38-48(46)47)56-32-24-14-10-6-2/h17-22,27-30,35-40H,5-16,23-26,31-34H2,1-4H3.
What are the key properties of 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene?
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene has a molecular weight of 781.13 g/mol, XLogP of 16.32, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene is sourced from PubChem (CID 132990475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).