13,26,39,52,53,55,56,57-octaaza-54-silatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentacontane-54,54-diol

• ChemBase ID: 149891
• Molecular Formular: C48H80N8O2Si
• Molecular Mass: 829.2867
• Monoisotopic Mass: 828.61735037
• SMILES: C1CC2C(CC3C4N5C(C3C2)NC2NC(NC3N(C(NC6NC(N4)C4C6CC6C(C4)CCCC6)C4C3CC3C(C4)CCCC3)[Si]5(O)O)C3C2CC2C(C3)CCCC2)CC1
• Canonical SMILES: O[Si]1(O)N2C3NC4NC(NC5N1C(NC1NC(NC2C2C3CC3C(C2)CCCC3)C2C1CC1C(C2)CCCC1)C1C5CC2C(C1)CCCC2)C1C4CC2C(C1)CCCC2
• InChI: InChI=1S/C48H80N8O2Si/c57-59(58)55-45-37-21-29-13-5-6-14-30(29)22-38(37)47(55)53-43-35-19-27-11-3-4-12-28(27)20-36(35)44(50-43)54-48-40-24-32-16-8-7-15-31(32)23-39(40)46(56(48)59)52-42-34-18-26-10-2-1-9-25(26)17-33(34)41(49-42)51-45/h25-54,57-58H,1-24H2
• InChIKey: VLVPZHPCZCEGRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,26,39,52,53,55,56,57-octaaza-54-silatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentacontane-54,54-diol
• IUPAC Traditional name: 13,26,39,52,53,55,56,57-octaaza-54-silatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentacontane-54,54-diol
• Synonyms: Silicon 2,3-naphthalocyanine dihydroxide; 2,3-萘醛菁二氢氧化硅

Database IDs

• CAS Number: 92396-90-2
• MDL Number: MFCD00192437
• PubChem SID: 162244053; 24865383
• PubChem CID: 71311435

CALCULATED PROPERTIES

• Acid pKa: 7.108051
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): 3.2269945
• LogD (pH = 7.4): 5.770833
• Log P: 5.630348
• Molar Refractivity: 225.1908 cm^3
• Polarizability: 95.32301 Å^3
• Polar Surface Area: 119.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 785 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, 80%
• Empirical Formula (Hill Notation): C48H26N8O2Si

DETAILS

Sigma Aldrich - 406538

Packaging
250 mg in glass bottle