4-[7,12,17-tris(4-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol

• ChemBase ID: 146642
• Molecular Formular: C44H30N4O4
• Molecular Mass: 678.7334
• Monoisotopic Mass: 678.22670546
• SMILES: c1c(ccc(c1)O)/C/1=C\2/N=C(/C(=c/3\[nH]/c(=C(\C4=N/C(=C(\c5[nH]c1cc5)/c1ccc(cc1)O)/C=C4)/c1ccc(cc1)O)/cc3)/c1ccc(cc1)O)C=C2
• Canonical SMILES: Oc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)O)/C=C3)\c1ccc(cc1)O)/[nH]2)/c1ccc(cc1)O
• InChI: InChI=1S/C44H30N4O4/c49-29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(50)12-4-26)37-21-23-39(47-37)44(28-7-15-32(52)16-8-28)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(51)14-6-27/h1-24,45,48-52H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
• InChIKey: VFHDWGAEEDVVPD-LWQDQPMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7,12,17-tris(4-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol
• IUPAC Traditional name: 4-[7,12,17-tris(4-hydroxyphenyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenol
• Synonyms: 5,10,15,20-Tetrakis(4-hydroxyphenyl)-21H,23H-porphine

Database IDs

• CAS Number: 51094-17-8
• MDL Number: MFCD00191501
• PubChem SID: 162240836; 24871388
• PubChem CID: 5481276

CALCULATED PROPERTIES

• Acid pKa: 8.995337
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): 9.787585
• LogD (pH = 7.4): 9.992533
• Log P: 10.00672
• Molar Refractivity: 200.925 cm^3
• Polarizability: 87.66774 Å^3
• Polar Surface Area: 138.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 421 nm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3263
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3263 8/PG 3

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C44H30N4O4

DETAILS

Sigma Aldrich - 477567

Packaging
1 g in glass bottle
250 mg in glass bottle