Xantocillin

• Catalog Number: ACM580745
• Product Name: Xantocillin
• CAS: 580-74-5
• Category: Heterocyclic Organic Compound
• Description: Xantocillin is a marine agent extracted from Penicillium commune.
• Synonyms: 4,4'-(2,3-Diisocyano-1,3-butadiene-1,4-diyl)bisphenol
• IUPAC Name: 4-[(1Z,3Z)-4-(4-Hydroxyphenyl)-2,3-diisocyanobuta-1,3-dienyl]phenol
• Molecular Weight: 288.3
• Molecular Formula: C₁₈H₁₂N₂O₂
• Canonical SMILES: [C-]#[N+]C(=CC1=CC=C(C=C1)O)C(=CC2=CC=C(C=C2)O)[N+]#[C-]
• InChI: InChI=1S/C18H12N2O2/c1-19-17(11-13-3-7-15(21)8-4-13)18(20-2)12-14-5-9-16(22)10-6-14/h3-12,21-22H/b17-11-,18-12-
• InChI Key: YBMVKDUTYAGKEW-WHYMJUELSA-N
• Boiling Point: 430.53 °C
• Density: 1.2396 g/cm³
• Complexity: 480
• Covalently-Bonded Unit Count: 1
• Defined Atom Stereocenter Count: 0
• Exact Mass: 288.08987763
• Heavy Atom Count: 22
• Isomeric SMILES: [C-]#[N+]/C(=C\C1=CC=C(C=C1)O)/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-]
• Monoisotopic Mass: 288.08987763
• Physical State: Powder
• Storage Conditions: Powder: -20°C for 3 years In solvent: -80°C for 2 years
• Topological Polar Surface Area: 49.2 Ų