CAS 22112-89-6|2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene|2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16....

General Information

Structure

Molecular Formula

C₃₂H₂₂N₄

Molecular Mass

462.54388

Exact Mass

462.18444672

Charge

InChI

InChI=1S/C32H22N4/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24/h1-20,33,36H/b23-19-,24-20-,25-19-,26-20-,31-27-,31-28-,32-29-,32-30-

InChIKey

FNNOEKVUXXVPAI-DUVOQLPESA-N

Canonic Smiles

c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C=c\2/cc/c(=C(/C3=N/C(=C\c4[nH]c1cc4)/C=C3)\c1ccccc1)/[nH]2

Isomeric Smiles

C\1(=C\2/C=CC(=N2)/C=c\2/cc/c(=C(/C3=N/C(=C\c4ccc1[nH]4)/C=C3)\c1ccccc1)/[nH]2)/c1ccccc1

Calculated Properties

JChem

Acid pKa

14.374323

H Acceptors

H Donor

LogD (pH = 5.5)

7.744059

LogD (pH = 7.4)

7.923974

Log P

7.92653

Molar Refractivity

142.729

Polarizability

63.515293

Polar Surface Area

57.36

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene 2,12-diphenyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaene

IUPAC Traditional name

Synonyms

5,15-Diphenyl-21H,23H-porphine5,15-Diphenyl-21H,23H-porphine5,15-diphenyl-Porphine5,15-Diphenylporphyrin5, 15-DPP

Names and Identifiers

Registration numbers

MDL Number

MFCD08276335

CAS Number

22112-89-6

PubChem SID

162058059

PubChem CID