2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone

• ChemBase ID: 108897
• Molecular Formular: C28H14N2O4
• Molecular Mass: 442.42176
• Monoisotopic Mass: 442.09535694
• SMILES: O=c1c2c(cccc2)c(=O)c2c1ccc1c2[nH]c2c([nH]1)c1c(cc2)c(=O)c2c(cccc2)c1=O
• Canonical SMILES: O=c1c2c3[nH]c4ccc5c(c4[nH]c3ccc2c(=O)c2c1cccc2)c(=O)c1c(c5=O)cccc1
• InChI: InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H
• InChIKey: UHOKSCJSTAHBSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,17-diazaheptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{19,28}.0^{21,26}]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone; 2,17-diazaheptacyclo[16.12.0.0^3,^1^6.0^4,^1^3.0^6,^1^1.0^1^9,^2^8.0^2^1,^2^6]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
• IUPAC Traditional name: medium blue
• Synonyms: INDANTHRONE; pigment blue 60, C.I. 69800; Indanthrone blue; C.I. vat blue 4, carbon paper blue; blue e; carbanthrene blue 2e; fenan blue RSe; graphtol blue Re; medium blue; monolite fast blue 3e; indanthrene; indanthrone; Dinaphtho[2,3-a:2',3'-h]phenazine-5,9,14,18(6H,15H)-tetraone

Database IDs

• CAS Number: 81-77-6; 11098-09-2
• MDL Number: MFCD00046964
• Beilstein Number: 367131
• PubChem SID: 162094711
• PubChem CID: 6690
• Chemspider ID: 6435
• Wikipedia Title: Indanthrone_blue

CALCULATED PROPERTIES

• Acid pKa: 14.187984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.370772
• LogD (pH = 7.4): 7.370772
• Log P: 7.370772
• Molar Refractivity: 127.1584 cm^3
• Polarizability: 47.415096 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Density: 1.6 g/ml

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 05209153

MP Biomedicals Rare Chemical collection