6,19-bis(3-aminopropoxy)heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene-9,22-dione

• ChemBase ID: 154227
• Molecular Formular: C34H28N2O4
• Molecular Mass: 528.59712
• Monoisotopic Mass: 528.20490739
• SMILES: c1cc2c3c(c1)C(=O)c1cc(ccc1c3c1cccc3c1c2c1ccc(cc1C3=O)OCCCN)OCCCN
• Canonical SMILES: NCCCOc1ccc2c(c1)C(=O)c1c3c2c2cccc4c2c(c3ccc1)c1ccc(cc1C4=O)OCCCN
• InChI: InChI=1S/C34H28N2O4/c35-13-3-15-39-19-10-12-22-27(17-19)33(37)25-7-1-5-23-29-21-11-9-20(40-16-4-14-36)18-28(21)34(38)26-8-2-6-24(32(26)29)30(22)31(23)25/h1-2,5-12,17-18H,3-4,13-16,35-36H2
• InChIKey: GLYICBWZRQDSNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,19-bis(3-aminopropoxy)heptacyclo[13.11.1.1^2,^1^0.0^3,^8.0^1^6,^2^1.0^2^3,^2^7.0^1^4,^2^8]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene-9,22-dione
• IUPAC Traditional name: 6,19-bis(3-aminopropoxy)heptacyclo[13.11.1.1^2,^1^0.0^3,^8.0^1^6,^2^1.0^2^3,^2^7.0^1^4,^2^8]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene-9,22-dione
• Synonyms: 2,10-Bis(3-aminopropoxy)dibenzo[a,j]perylene-8,16-dione; 3,3′-[(8,16-Dihydro-8,16-dioxodibenzo[a,j]perylen-2,10-diyl)dioxy]dipropylamine; NIR-628

Database IDs

• CAS Number: 243670-16-8
• MDL Number: MFCD08277014
• PubChem SID: 24874822; 162248366
• PubChem CID: 10509309

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5841174
• LogD (pH = 7.4): -0.089090034
• Log P: 4.429474
• Molar Refractivity: 156.8226 cm^3
• Polarizability: 65.61226 Å^3
• Polar Surface Area: 104.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble0.5%, clear
• Melting Point: 186-190 °C
• Fluorescence: λex 610 nm; λem 658 nm in acetonitrile

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPCE)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C34H28N2O4