2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22-triazanonacyclo[19.15.0.03,19.05,17.07,15.08,13.023,35.025,33.026,31]hexatriaconta-1,3,5,7(15),8(13),9,11,16,19,21,23,25(33),26(31),27,29,34-hexadecaene

• ChemBase ID: 287537
• Molecular Formular: C35H23Cl2N3O2
• Molecular Mass: 588.48202
• Monoisotopic Mass: 587.11673235
• SMILES: CCC1c2c(c3c1cccc3)cc1N=c3c(Oc1c2)c(Cl)c1nc2c(cc4n(CC)c5c(cccc5)c4c2)oc1c3Cl
• Canonical SMILES: CCC1c2ccccc2c2c1cc1Oc3c(=Nc1c2)c(Cl)c1c(c3Cl)nc2c(o1)cc1c(c2)c2ccccc2n1CC
• InChI: InChI=1S/C35H23Cl2N3O2/c1-3-17-18-9-5-6-10-19(18)21-13-24-28(15-22(17)21)41-34-30(36)33-35(31(37)32(34)38-24)42-29-16-27-23(14-25(29)39-33)20-11-7-8-12-26(20)40(27)4-2/h5-17H,3-4H2,1-2H3
• InChIKey: PRXZQJMIUPUILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22-triazanonacyclo[19.15.0.0^3,^1^9.0^5,^1^7.0^7,^1^5.0^8,^1^3.0^2^3,^3^5.0^2^5,^3^3.0^2^6,^3^1]hexatriaconta-1,3,5,7(15),8(13),9,11,16,19,21,23,25(33),26(31),27,29,34-hexadecaene
• IUPAC Traditional name: 2,20-dichloro-14,32-diethyl-18,36-dioxa-4,14,22-triazanonacyclo[19.15.0.0^3,^1^9.0^5,^1^7.0^7,^1^5.0^8,^1^3.0^2^3,^3^5.0^2^5,^3^3.0^2^6,^3^1]hexatriaconta-1,3,5,7(15),8(13),9,11,16,19,21,23,25(33),26(31),27,29,34-hexadecaene
• Synonyms: Pigment Violet 23

Database IDs

• CAS Number: 6358-30-1
• MDL Number: MFCD00281166
• PubChem SID: 180673068
• PubChem CID: 71463899

CALCULATED PROPERTIES

• Polarizability: 66.75015 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 12.318056
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.944919
• LogD (pH = 7.4): 8.944914
• Log P: 8.944919
• Molar Refractivity: 173.4657 cm^3

PROPERTIES

Product Information

• Purity: 95+%