2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32(37),38,40,42(53),43,45,47,49,51-pentacosaene

• ChemBase ID: 147692
• Molecular Formular: C48H30N8
• Molecular Mass: 718.8054
• Monoisotopic Mass: 718.259343
• SMILES: C1Cc2c(cc3/c/4=N/C5=N/C(=N\c6[nH]c(/N=C/7\N=C(/N=c(/c3c2)\[nH]4)c2c7cc3c(c2)cccc3)c2c6cc3c(c2)cccc3)/c2c5cc3c(c2)cccc3)CC1
• Canonical SMILES: C1CCc2c(C1)cc1c(c2)/c/2=N/C3=N/C(=N\c4[nH]c(/N=C/5\N=C(/N=c/1\[nH]2)c1cc2ccccc2cc51)c1c4cc2c(c1)cccc2)/c1c3cc2ccccc2c1
• InChI: InChI=1S/C48H30N8/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41/h1-6,9-14,17-24H,7-8,15-16H2,(H2,49,50,51,52,53,54,55,56)
• InChIKey: SMSOUNRQXXHLOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.1^3,^1^4.1^1^6,^2^7.1^2^9,^4^0.0^4,^1^3.0^6,^1^1.0^1^7,^2^6.0^1^9,^2^4.0^3^0,^3^9.0^3^2,^3^7.0^4^3,^5^2.0^4^5,^5^0]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32(37),38,40,42(53),43,45,47,49,51-pentacosaene
• IUPAC Traditional name: 2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.1^3,^1^4.1^1^6,^2^7.1^2^9,^4^0.0^4,^1^3.0^6,^1^1.0^1^7,^2^6.0^1^9,^2^4.0^3^0,^3^9.0^3^2,^3^7.0^4^3,^5^2.0^4^5,^5^0]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32(37),38,40,42(53),43,45,47,49,51-pentacosaene
• Synonyms: 2,3-Naphthalocyanine; 2,3-萘醛花青苷

Database IDs

• CAS Number: 23627-89-6
• MDL Number: MFCD00134560
• Beilstein Number: 4345876
• PubChem SID: 24863845; 162241878
• PubChem CID: 59944803

CALCULATED PROPERTIES

• Molar Refractivity: 222.5642 cm^3
• Polarizability: 91.55032 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false
• Acid pKa: 13.667535
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 10.909845
• LogD (pH = 7.4): 10.909847
• Log P: 10.909847

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 712 nm

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): C48H26N8

DETAILS

Sigma Aldrich - 381896

Packaging
1 g in glass bottle