Nitro B.T. 98% AR

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CAS Number

298-83-9

HS Code

32049000

Packaging Group

Chemical Information

Nitro Blue Tetrazolium

Nitro blue tetrazolium(2+) is an organic cation.

CAS Number	298-83-9
PubChem CID	9282
IUPAC Name	2-[2-methoxy-4-[3-methoxy-4-[3-(4-nitrophenyl)-5-phenyltetrazol-2-ium-2-yl]phenyl]phenyl]-3-(4-nitrophenyl)-5-phenyltetrazol-2-ium
Molecular Formula	C40H30N10O6+2
Molecular Weight	746.7
XLogP	12
Topological Polar Surface Area	179
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Heavy Atom Count	56
Formal Charge	2
Complexity	1180

SMILES

COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8

InChI

InChI=1S/C40H30N10O6/c1-55-37-25-29(13-23-35(37)47-43-39(27-9-5-3-6-10-27)41-45(47)31-15-19-33(20-16-31)49(51)52)30-14-24-36(38(26-30)56-2)48-44-40(28-11-7-4-8-12-28)42-46(48)32-17-21-34(22-18-32)50(53)54/h3-26H,1-2H3/q+2

InChIKey

JPXMTWWFLBLUCD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 298-83-9

CID: 9282

Formula: C40H30N10O6+2

MW: 746.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	746.7
XLogP3	12
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	9
Exact Mass	746.23497872
Monoisotopic Mass	746.23497872
Topological Polar Surface Area	179 Å²
Heavy Atom Count	56
Formal Charge	2
Complexity	1180
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Nitro B.T. 98% AR

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