heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21(26),22,24-dodecaene-9,18,27-trione

• ChemBase ID: 137302
• Molecular Formular: C27H12O3
• Molecular Mass: 384.38238
• Monoisotopic Mass: 384.07864424
• SMILES: c1ccc2c(c1)c1c(c2=O)c2c3ccccc3c(=O)c2c2c1c(=O)c1c2cccc1
• Canonical SMILES: O=c1c2ccccc2c2c1c1c(c3c2c(=O)c2c3cccc2)c(=O)c2c1cccc2
• InChI: InChI=1S/C27H12O3/c28-25-16-10-4-1-7-13(16)19-22(25)20-15-9-3-6-12-18(15)27(30)24(20)21-14-8-2-5-11-17(14)26(29)23(19)21/h1-12H
• InChIKey: HSMDIUMGCHZHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptacyclo[18.7.0.0^2,^1^0.0^3,^8.0^1^1,^1^9.0^1^2,^1^7.0^2^1,^2^6]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21(26),22,24-dodecaene-9,18,27-trione
• IUPAC Traditional name: heptacyclo[18.7.0.0^2,^1^0.0^3,^8.0^1^1,^1^9.0^1^2,^1^7.0^2^1,^2^6]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21(26),22,24-dodecaene-9,18,27-trione
• Synonyms: Truxenone

Database IDs

• CAS Number: 4430-15-3
• MDL Number: MFCD02100816
• PubChem SID: 24873808; 162231566
• PubChem CID: 380507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3732433
• LogD (pH = 7.4): 5.3732433
• Log P: 5.3732433
• Molar Refractivity: 115.0191 cm^3
• Polarizability: 47.41009 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C27H12O3