BB1-acid

CAT: 0127-BIPG2424-02Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-BIPG2424-02Size:100 mg

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CAS Number

2026591-80-8

Purity

98 %

Smiles

CC1=CC (=C (C (=C1) C) N2C=CN (C2=NN=NC3=CC=C (C=C3) C (=O) O) C4=C (C=C (C=C4C) C) C) C

Chemical Information

BB1-acid

CAS Number	2026591-80-8
PubChem CID	156598790
IUPAC Name	4-[[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]diazenyl]benzoic acid
Molecular Formula	C28H29N5O2
Molecular Weight	467.6
XLogP	6.7
Topological Polar Surface Area	80.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	35
Formal Charge	0
Complexity	767

SMILES

CC1=CC(=C(C(=C1)C)N2C=CN(C2=NN=NC3=CC=C(C=C3)C(=O)O)C4=C(C=C(C=C4C)C)C)C

InChI

InChI=1S/C28H29N5O2/c1-17-13-19(3)25(20(4)14-17)32-11-12-33(26-21(5)15-18(2)16-22(26)6)28(32)30-31-29-24-9-7-23(8-10-24)27(34)35/h7-16H,1-6H3,(H,34,35)

InChIKey

UINYEYRRODHJQN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2026591-80-8

CID: 156598790

Formula: C28H29N5O2

MW: 467.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	467.6
XLogP3	6.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	467.23212518
Monoisotopic Mass	467.23212518
Topological Polar Surface Area	80.9 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	767
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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BB1-acid

Chemical Information

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