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),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

• ChemBase ID: 128548
• Molecular Formular: C48H26N8
• Molecular Mass: 714.77364
• Monoisotopic Mass: 714.22804287
• SMILES: C12=N/C(=N\c3c4cc5ccccc5cc4c(/N=C\4/c5c(C(=N4)/N=c\4/c6c(/c(=N/1)/[nH]4)cc1c(c6)cccc1)cc1c(c5)cccc1)[nH]3)/c1cc3ccccc3cc21
• Canonical SMILES: c1ccc2c(c1)cc1c(c2)/C/2=N/c3[nH]c(c4c3cc3ccccc3c4)/N=C/3\N=C(/N=c/4\[nH]/c(=N\C1=N2)/c1cc2ccccc2cc41)c1c3cc2c(c1)cccc2
• InChI: InChI=1S/C48H26N8/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/h1-24H,(H2,49,50,51,52,53,54,55,56)
• InChIKey: LKKPNUDVOYAOBB-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),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• 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),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• Synonyms: Tetrabenzo[g]quinoxalino-2,3-porphyrazine; Naphthalocyanine

Database IDs

• CAS Number: 23627-89-6
• PubChem SID: 162222855
• PubChem CID: 5748311
• Chemspider ID: 4677874
• Wikipedia Title: Naphthalocyanine

CALCULATED PROPERTIES

• Log P: 10.44707
• Molar Refractivity: 221.5322 cm^3
• Polarizability: 92.75984 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false
• Acid pKa: 13.562857
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 10.447069
• LogD (pH = 7.4): 10.44707