30,34-bis(octyloxy)nonacyclo[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-hexadecaene-12,21-dione

• ChemBase ID: 135812
• Molecular Formular: C50H48O4
• Molecular Mass: 712.91372
• Monoisotopic Mass: 712.35526002
• SMILES: CCCCCCCCOc1cc2c3c(ccc4c3c1c1c(cc3c5c1c4ccc5C(=O)c1c3cccc1)OCCCCCCCC)C(=O)c1c2cccc1
• Canonical SMILES: CCCCCCCCOc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OCCCCCCCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1
• InChI: InChI=1S/C50H48O4/c1-3-5-7-9-11-17-27-53-41-29-39-31-19-13-15-21-35(31)49(51)37-25-23-33-34-24-26-38-44-40(32-20-14-16-22-36(32)50(38)52)30-42(54-28-18-12-10-8-6-4-2)48(46(34)44)47(41)45(33)43(37)39/h13-16,19-26,29-30H,3-12,17-18,27-28H2,1-2H3
• InChIKey: LLPQZABTDLOYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 30,34-bis(octyloxy)nonacyclo[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-hexadecaene-12,21-dione
• IUPAC Traditional name: 30,34-bis(octyloxy)nonacyclo[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-hexadecaene-12,21-dione
• Synonyms: 16,17-Bis(octyloxy)anthra[9,1,2-cde-]benzo[rst]pentaphene-5,10-dione; Violanthrone-79; 16,17-二(辛氧基)蒽[9,1,2-cde-]苯并[rst]戊芬-5,10-二酮; 蒽酮紫-79

Database IDs

• CAS Number: 85652-50-2
• MDL Number: MFCD00491570
• PubChem SID: 162230083; 24883144
• PubChem CID: 16217791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 13.429074
• LogD (pH = 7.4): 13.429074
• Log P: 13.429074
• Molar Refractivity: 219.9618 cm^3
• Polarizability: 92.886284 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 193-196 °C(lit.)
• Absorption Wavelength: λmax 633 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): C50H48O4

DETAILS

Sigma Aldrich - 641790

Application
An n-channel organic semiconductor.1