34-(octadecanoyloxy)-12,21-dioxononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaen-30-yl octadecanoate

• ChemBase ID: 135813
• Molecular Formular: C70H84O6
• Molecular Mass: 1021.41236
• Monoisotopic Mass: 1020.62679041
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3c(ccc4c3c1c1c(cc3c5c1c4ccc5C(=O)c1c3cccc1)OC(=O)CCCCCCCCCCCCCCCCC)C(=O)c1c2cccc1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OC(=O)CCCCCCCCCCCCCCCCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1
• InChI: InChI=1S/C70H84O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-41-61(71)75-59-47-57-49-37-33-35-39-53(49)69(73)55-45-43-51-52-44-46-56-64-58(50-38-34-36-40-54(50)70(56)74)48-60(68(66(52)64)67(59)65(51)63(55)57)76-62(72)42-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-40,43-48H,3-32,41-42H2,1-2H3
• InChIKey: CMDCDHZHIBRIKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 34-(octadecanoyloxy)-12,21-dioxononacyclo[18.10.2.2^2,^5.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^7,^3^1.0^2^2,^2^7.0^2^8,^3^2]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaen-30-yl octadecanoate
• IUPAC Traditional name: 34-(octadecanoyloxy)-12,21-dioxononacyclo[18.10.2.2^2,^5.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^7,^3^1.0^2^2,^2^7.0^2^8,^3^2]tetratriaconta-1(30),2(34),3,5(33),6,8,10,13,15,17,19,22,24,26,28,31-hexadecaen-30-yl octadecanoate
• Synonyms: Violanthrone-78; 16,17-Bis(octyloxy)-anthra[9,1,2-cde]benzo[rst]pentaphene-5,1-dione; 5-10-Dioxo-17-(stearoyloxy)-5,5a,6,10-tetrahydroanthra[9,1,2-cde]benzo[rst]pentaphen-16-yl stearate; Pentaphene-78; 16,17-二(辛氧基)-蒽[9,1,2-cde]苯并[rst]戊芬-5,1-二酮; 5-10-二氧代-17-(硬脂酰氧基)-5,5a,6,10-四氢蒽[9,1,2-cde]苯并[rst]戊苯-16-基硬脂酸酯

Database IDs

• CAS Number: 82145-74-2
• PubChem SID: 162230084; 24883142
• PubChem CID: 14618071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 21.492723
• LogD (pH = 7.4): 21.492723
• Log P: 21.492723
• Molar Refractivity: 312.0288 cm^3
• Polarizability: 129.7635 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 36
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 287.2 °C (dec.)(lit.)
• Absorption Wavelength: λmax 577 nm in toluene

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C70H84O6

DETAILS

Sigma Aldrich - 641782

Application
An n-channel organic semiconductor.1