CAS 298-95-3|2-{4-[4-(diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium dichloride|NEOTETRAZOLIUM CHLORIDE DIFORMAZAN|2-{4-[4-(diphenyl-3H-1,2$l...

General Information

Structure

Molecular Formula

C₃₈H₂₈Cl₂N₈

Molecular Mass

667.58852

Exact Mass

666.1813983

Charge

InChI

InChI=1S/C38H28N8.2ClH/c1-5-13-31(14-6-1)37-39-43(33-17-9-3-10-18-33)45(41-37)35-25-21-29(22-26-35)30-23-27-36(28-24-30)46-42-38(32-15-7-2-8-16-32)40-44(46)34-19-11-4-12-20-34;;/h1-28H;2*1H/q+2;;/p-2

InChIKey

WYFYSTBFFDOVJW-UHFFFAOYSA-L

Canonic Smiles

c1ccc(cc1)n1nc(n[n+]1c1ccc(cc1)c1ccc(cc1)[n+]1nc(nn1c1ccccc1)c1ccccc1)c1ccccc1.[Cl-].[Cl-]

Isomeric Smiles

c1ccc(cc1)c1nn(c2ccccc2)[n+](n1)c1ccc(cc1)c1ccc(cc1)[n+]1nc(nn1c1ccccc1)c1ccccc1.[Cl-].[Cl-]

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.0182514

LogD (pH = 7.4)

5.0182514

Log P

5.0182514

Molar Refractivity

247.6842

Polarizability

73.77154

Polar Surface Area

69.18

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-{4-[4-(diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-1,2$l^{5},3,4-tetrazol-2-ylium dichloride 2-{4-[4-(diphenyl-1,2λ⁵,3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-1,2λ⁵,3,4-tetrazol-2-ylium dichloride

Synonyms

NEOTETRAZOLIUM CHLORIDE DIFORMAZAN2,2',5,5'-Tetraphenyl-3,3'[p-di-phenylene]ditetrazolium chlorideNEOTETRAZOLIUM CHLORIDE3,3'-(4,4'-Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chlorideNeotetrazolium chloride formNTC3,3′-(4,4′-联苯基)双(2,5-二苯基-2H-四唑鎓氯化物)新四氮唑新四唑氯化物形式NeoT2,2′,5,5′-Tetraphenyl-3,3′-(p-diphenylene)ditetrazolium chloride氯化新四唑3,3′-(4,4′-Biphenylene)bis(2,5-diphenyl-2H-tetrazolium chloride)Neotetrazolium chloride3,3′-(4,4′-亚联苯基)双(2,5-二苯基-2H-氯化四唑)

IUPAC name

2-{4-[4-(diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-3H-1,2$l^{5},3,4-tetrazol-2-ylium dichloride 2-{4-[4-(diphenyl-3H-1,2λ⁵,3,4-tetrazol-2-ylium-2-yl)phenyl]phenyl}-3,5-diphenyl-3H-1,2λ⁵,3,4-tetrazol-2-ylium dichloride

Names and Identifiers

Registration numbers

EC Number

CAS Number

Beilstein Number

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PubChem CID