54,54-bis[(trihexylsilyl)oxy]-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]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene

• ChemBase ID: 150417
• Molecular Formular: C84H102N8O2Si3
• Molecular Mass: 1340.01758
• Monoisotopic Mass: 1338.74335414
• SMILES: CCCCCC[Si](O[Si]1(n2c3=NC4=NC(=Nc5n1c(c1c5cc5c(c1)cccc5)N=C1N=C(N=c2c2c3cc3c(c2)cccc3)c2c1cc1c(c2)cccc1)c1c4cc2c(c1)cccc2)O[Si](CCCCCC)(CCCCCC)CCCCCC)(CCCCCC)CCCCCC
• Canonical SMILES: CCCCCC[Si](O[Si]1(O[Si](CCCCCC)(CCCCCC)CCCCCC)n2c3N=C4N=C(N=c5n1c(=NC1=NC(=Nc2c2c3cc3c(c2)cccc3)c2c1cc1c(c2)cccc1)c1c5cc2c(c1)cccc2)c1c4cc2c(c1)cccc2)(CCCCCC)CCCCCC
• InChI: InChI=1S/C84H102N8O2Si3/c1-7-13-19-33-47-95(48-34-20-14-8-2,49-35-21-15-9-3)93-97(94-96(50-36-22-16-10-4,51-37-23-17-11-5)52-38-24-18-12-6)91-81-73-57-65-43-29-30-44-66(65)58-74(73)83(91)89-79-71-55-63-41-27-28-42-64(63)56-72(71)80(86-79)90-84-76-60-68-46-32-31-45-67(68)59-75(76)82(92(84)97)88-78-70-54-62-40-26-25-39-61(62)53-69(70)77(85-78)87-81/h25-32,39-46,53-60H,7-24,33-38,47-52H2,1-6H3/b87-77-,87-81?,88-78?,88-82-,89-79-,89-83?,90-80?,90-84-
• InChIKey: UHZAFCVNWQGRLM-LMIAPQDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 54,54-bis[(trihexylsilyl)oxy]-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]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene
• IUPAC Traditional name: 54,54-bis[(trihexylsilyl)oxy]-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]heptapentaconta-1,3,5,7,9,11,13,15(24),16,18,20,22,25(57),26,28,30,32,34,36,38,40(56),41(50),42,44,46,48,51-heptacosaene
• Synonyms: 2,3-Naphthalocyaninato-bis(trihexylsiloxy)silane; Bis(trihexylsiloxy)silicon 2,3-naphthalocyanine; Silicon 2,3-naphthalocyanine bis(trihexylsilyloxide); 2,3-萘醛菁-二(三己基甲硅烷氧基)硅烷; 双(三己基硅氧基)硅2,3-萘酞菁; 2,3-萘酞菁双(三己基硅氧基)硅烷

Database IDs

• CAS Number: 92396-88-8
• MDL Number: MFCD21363031
• Beilstein Number: 4348502
• PubChem SID: 162244578
• PubChem CID: 5147887

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 25.3534
• LogD (pH = 7.4): 25.3534
• Log P: 25.3534
• Molar Refractivity: 398.4214 cm^3
• Polarizability: 168.33025 Å^3
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 270 °C (dec.)(lit.)
• Absorption Wavelength: λmax 729 nm; λmax 774 nm (2nd)

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, 95%
• Empirical Formula (Hill Notation): C84H102N8O2Si3

DETAILS

Sigma Aldrich - 389935

Packaging
100 mg in glass bottle