7,14,25,32-tetraphenylundecacyclo[21.13.2.22,5.03,19.04,16.06,15.08,13.020,37.024,33.026,31.034,38]tetraconta-1(36),2(40),3,5(39),6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,37-icosaene

• ChemBase ID: 136594
• Molecular Formular: C64H36
• Molecular Mass: 804.97064
• Monoisotopic Mass: 804.28170115
• SMILES: c1ccc(cc1)c1c2ccccc2c(c2c1c1ccc3c4ccc5c6c4c(ccc6c4c5c(c5ccccc5c4c4ccccc4)c4ccccc4)c4c3c1c2cc4)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1c2c3ccc4c5c3c(c2c(c2c1cccc2)c1ccccc1)ccc5c1c2c4ccc3c2c(cc1)c1c3c(c2ccccc2)c2c(c1c1ccccc1)cccc2
• InChI: InChI=1S/C64H36/c1-5-17-37(18-6-1)53-41-25-13-14-26-42(41)54(38-19-7-2-8-20-38)62-50-34-30-46-48-32-36-52-60-51(35-31-47(58(48)60)45-29-33-49(61(53)62)59(50)57(45)46)63-55(39-21-9-3-10-22-39)43-27-15-16-28-44(43)56(64(52)63)40-23-11-4-12-24-40/h1-36H
• InChIKey: WPPDXAHGCGPUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,14,25,32-tetraphenylundecacyclo[21.13.2.2^2,^5.0^3,^1^9.0^4,^1^6.0^6,^1^5.0^8,^1^3.0^2^0,^3^7.0^2^4,^3^3.0^2^6,^3^1.0^3^4,^3^8]tetraconta-1(36),2(40),3,5(39),6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,37-icosaene
• IUPAC Traditional name: 7,14,25,32-tetraphenylundecacyclo[21.13.2.2^2,^5.0^3,^1^9.0^4,^1^6.0^6,^1^5.0^8,^1^3.0^2^0,^3^7.0^2^4,^3^3.0^2^6,^3^1.0^3^4,^3^8]tetraconta-1(36),2(40),3,5(39),6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,37-icosaene
• Synonyms: 5,10,15,20-Tetraphenylbisbenz[5,6]indeno[1,2,3-cd:1′,2′,3′-lm]perylene; Dibenzo{[f,f′]-4,4′,7,7′-tetraphenyl}diindeno[1,2,3-cd:1′,2′,3′-lm]perylene; Red 2; DBP

Database IDs

• CAS Number: 175606-05-0
• PubChem SID: 162230864
• PubChem CID: 16149343

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 16.48367
• LogD (pH = 7.4): 16.48367
• Log P: 16.48367
• Molar Refractivity: 265.0468 cm^3
• Polarizability: 121.771095 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: sublimed
• Absorption Wavelength: 333 nm in THF
• Fluorescence: λem 610 nm in THF

Product Information

• Purity: >99%
• Loss on Drying: 0.5 wt. %, 373 °C
• Empirical Formula (Hill Notation): C64H36

DETAILS

Sigma Aldrich - L753939

Other Notes
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