4-(2-{2-chloro-3-[2-(2-phenyl-4H-chromen-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2-phenyl-1λ4-chromen-1-ylium perchlorate

• ChemBase ID: 136920
• Molecular Formular: C40H30Cl2O6
• Molecular Mass: 677.5686
• Monoisotopic Mass: 676.14194404
• SMILES: c1ccc(cc1)c1cc(c2ccccc2[o+]1)/C=C/C1=C(/C(=C\C=C\2/C=C(Oc3c2cccc3)c2ccccc2)/CCC1)Cl.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.ClC1=C(CCC/C/1=C/C=C/1\C=C(Oc2c1cccc2)c1ccccc1)/C=C/c1cc([o+]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C40H30ClO2.ClHO4/c41-40-30(22-24-32-26-38(28-12-3-1-4-13-28)42-36-20-9-7-18-34(32)36)16-11-17-31(40)23-25-33-27-39(29-14-5-2-6-15-29)43-37-21-10-8-19-35(33)37;2-1(3,4)5/h1-10,12-15,18-27H,11,16-17H2;(H,2,3,4,5)/q+1;/p-1
• InChIKey: GQCNZASFMNRABQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-chloro-3-[2-(2-phenyl-4H-chromen-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2-phenyl-1λ^4-chromen-1-ylium perchlorate
• IUPAC Traditional name: 4-(2-{2-chloro-3-[2-(2-phenylchromen-4-ylidene)ethylidene]cyclohex-1-en-1-yl}ethenyl)-2-phenyl-1λ^4-chromen-1-ylium perchlorate
• Synonyms: 4-[2-[2-Chloro-3-[(2-phenyl-4H-1-benzopyran-4-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-2-phenyl-1-benzopyrylium perchlorate; IR-27; 高氯酸 4-[2-[2-氯-3-[(2-苯基-4H-1-苯并吡喃-4-亚基)亚乙基]-1-环己烯-1-基]乙烯基]-2-苯基-1-苯并吡喃鎓

Database IDs

• CAS Number: 83592-28-3
• PubChem SID: 162231187; 24865356
• PubChem CID: 16212611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.4719
• LogD (pH = 7.4): 9.4719
• Log P: 9.4719
• Molar Refractivity: 191.488 cm^3
• Polarizability: 70.73596 Å^3
• Polar Surface Area: 22.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 988 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C40H30Cl2O6