bis[3,8-dimethyl-5-(propan-2-yl)azulen-1-yl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)

• ChemBase ID: 158581
• Molecular Formular: C34H34O2
• Molecular Mass: 474.63256
• Monoisotopic Mass: 474.25588033
• SMILES: Cc1ccc(cc2c(cc(c12)C1=C([C+]([C+]1[O-])c1cc(c2cc(ccc(c12)C)C(C)C)C)[O-])C)C(C)C
• Canonical SMILES: CC(c1ccc(c2c(c1)c(C)cc2C1=C([O-])[C+]([C+]1[O-])c1cc(c2c1c(C)ccc(c2)C(C)C)C)C)C
• InChI: InChI=1S/C34H35O2/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)31-33(35)32(34(31)36)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18,35H,1-8H3/q+1/p-1
• InChIKey: RMIAAEOBVNZQQB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,8-dimethyl-5-(propan-2-yl)azulen-1-yl]cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)
• IUPAC Traditional name: bis(5-isopropyl-3,8-dimethylazulen-1-yl)cyclobut-3-ene-1,2-bis(ylium)-1,3-bis(olate)
• Synonyms: 2,4-Di-3-guaiazulenyl-1,3-dihydroxycyclobutenediylium dihydroxide bis(inner salt); 2,4-二-3-愈创蓝油烃-1,3-二羟基环丁烯二鎓二氢氧化物 双内盐

Database IDs

• CAS Number: 72939-79-8
• MDL Number: MFCD00192037
• PubChem SID: 24864367; 162252717
• PubChem CID: 11972262

CALCULATED PROPERTIES

• Acid pKa: -5.811073
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -4.187214
• LogD (pH = 7.4): -4.1873126
• Log P: 2.3833268
• Molar Refractivity: 174.819 cm^3
• Polarizability: 59.917316 Å^3
• Polar Surface Area: 46.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252 °C (dec.)(lit.)
• Absorption Wavelength: λmax 768 nm

Safety Information

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

Product Information

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C34H34O2

DETAILS

Sigma Aldrich - 391212

Application
IR laser dye