4-[2-({5-[(5-carboxypentyl)carbamoyl]pentyl}carbamoyl)ethyl]-2,2-difluoro-10,12-dimethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase ID: 162685
• Molecular Formular: C26H37BF2N4O4
• Molecular Mass: 518.4041864
• Monoisotopic Mass: 518.28759252
• SMILES: [B-]1(n2c(C=C3C(=CC(=[N+]13)C)C)ccc2CCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)(F)F
• Canonical SMILES: O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C)NCCCCCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C26H37BF2N4O4/c1-19-17-20(2)32-23(19)18-22-12-11-21(33(22)27(32,28)29)13-14-25(35)31-16-7-3-5-9-24(34)30-15-8-4-6-10-26(36)37/h11-12,17-18H,3-10,13-16H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
• InChIKey: AWXCWVHYAPBYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({5-[(5-carboxypentyl)carbamoyl]pentyl}carbamoyl)ethyl]-2,2-difluoro-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC Traditional name: 4-[2-({5-[(5-carboxypentyl)carbamoyl]pentyl}carbamoyl)ethyl]-2,2-difluoro-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• Synonyms: α-Bodipyethyl-ω-formic Acid-di(N-pentyl Formamide)

Database IDs

• PubChem SID: 162256820
• PubChem CID: 71314185

CALCULATED PROPERTIES

• Acid pKa: 4.47188
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1982083
• LogD (pH = 7.4): -2.1693654
• Log P: -2.787974
• Molar Refractivity: 140.9201 cm^3
• Polarizability: 52.42188 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Dark Red Solid