6-(diethylamino)-4-(1,2,3,11-tetrahydro-5,10-dioxatetraphen-4-ylmethylidene)-1,2,3,4-tetrahydro-10λ4-xanthen-10-ylium perchlorate

• ChemBase ID: 155803
• Molecular Formular: C34H34ClNO7
• Molecular Mass: 604.08926
• Monoisotopic Mass: 603.20238011
• SMILES: CCN(CC)c1ccc2cc3c([o+]c2c1)/C(=C/C1=C2C(=CC4=C(O2)c2ccccc2OC4)CCC1)/CCC3.[O-][Cl](=O)(=O)=O
• Canonical SMILES: [O-][Cl](=O)(=O)=O.CCN(c1ccc2c(c1)[o+]c1c(c2)CCC/C/1=C\C1=C2OC3=C(C=C2CCC1)COc1c3cccc1)CC
• InChI: InChI=1S/C34H34NO3.ClHO4/c1-3-35(4-2)28-16-15-22-17-23-9-7-10-24(32(23)37-31(22)20-28)18-25-11-8-12-26-19-27-21-36-30-14-6-5-13-29(30)34(27)38-33(25)26;2-1(3,4)5/h5-6,13-20H,3-4,7-12,21H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: RBRALSKYYWDESZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(diethylamino)-4-(1,2,3,11-tetrahydro-5,10-dioxatetraphen-4-ylmethylidene)-1,2,3,4-tetrahydro-10λ^4-xanthen-10-ylium perchlorate
• IUPAC Traditional name: 3-(diethylamino)-5-(1,2,3,11-tetrahydro-5,10-dioxatetraphen-4-ylmethylidene)-7,8-dihydro-6H-10λ^4-xanthen-10-ylium perchlorate
• Synonyms: 6-(Diethylamino)-4-(9,10-dihydro-6H,8H-5,12-dioxatetraphen-11-ylmethylene)xanthylium perchlorate; Fluorescent NIR 885

Database IDs

• CAS Number: 177194-56-8
• MDL Number: MFCD04040040
• PubChem SID: 24847178; 162249941
• PubChem CID: 16211208

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.64492
• LogD (pH = 7.4): 5.644999
• Log P: 5.645
• Molar Refractivity: 167.4267 cm^3
• Polarizability: 59.694023 Å^3
• Polar Surface Area: 34.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λem 885 nm

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C34H34ClNO7

DETAILS

Sigma Aldrich - 11452

Other Notes
Cyanine near-infrared-absorbing dye1.