15-[5-(4-methoxyphenyl)-1-(naphthalen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one

• ChemBase ID: 142132
• Molecular Formular: C38H26N4O2
• Molecular Mass: 570.63864
• Monoisotopic Mass: 570.20557609
• SMILES: COc1ccc(cc1)C1CC(=NN1c1ccc2ccccc2c1)c1ccc2c3c1cccc3c1nc3ccccc3n1c2=O
• Canonical SMILES: COc1ccc(cc1)C1CC(=NN1c1ccc2c(c1)cccc2)c1ccc2c3c1cccc3c1n(c2=O)c2c(n1)cccc2
• InChI: InChI=1S/C38H26N4O2/c1-44-27-17-14-24(15-18-27)35-22-33(40-42(35)26-16-13-23-7-2-3-8-25(23)21-26)28-19-20-31-36-29(28)9-6-10-30(36)37-39-32-11-4-5-12-34(32)41(37)38(31)43/h2-21,35H,22H2,1H3
• InChIKey: NRJWLWMYNPVLGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-[5-(4-methoxyphenyl)-1-(naphthalen-2-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.0^2,^1^0.0^4,^9.0^1^6,^2^0]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
• IUPAC Traditional name: 15-[5-(4-methoxyphenyl)-1-(naphthalen-2-yl)-4,5-dihydropyrazol-3-yl]-3,10-diazapentacyclo[10.7.1.0^2,^1^0.0^4,^9.0^1^6,^2^0]icosa-1(20),2,4(9),5,7,12,14,16,18-nonaen-11-one
• Synonyms: Pyrazole-72; 4-[5-(4-Methoxyphenyl)-1-(2-naphthyl)-4,5-dihydro-1H-pyrazole-3-yl]-7H-benzimidazo[2,1-a]benzo[de]isoquinolin-7-one; 吡唑-72; 4-[5-(4-甲氧基苯基)-1-(2-萘基)-4,5-二氢-1H-吡唑-3-基]-7H-苯并咪唑并[2,1-a]苯并[de]异喹啉-7-酮

Database IDs

• CAS Number: 85833-79-0
• MDL Number: MFCD06411328
• PubChem SID: 162236362; 24883141
• PubChem CID: 13157311

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 7.723329
• LogD (pH = 7.4): 7.747981
• Log P: 7.7483044
• Molar Refractivity: 191.6854 cm^3
• Polarizability: 69.664276 Å^3
• Polar Surface Area: 59.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 280.3-286.0 °C(lit.)
• Absorption Wavelength: λmax 519 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): C38H26N4O2

DETAILS

Sigma Aldrich - 641774

Packaging
1 g in glass bottle