Exo-DNTT-PMI (DNTT-Precursor)

CAT: 0127-OR1077751Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1077751Size:50 mg

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CAS Number

1269669-43-3

Synonyms

Exo-Dinaphthothienothiophene-phenylmaleimide Monoadduct / exo-Naphtho[2,3-b]naphtho[2',3':4,5]thieno[2,3-d]thiophene N-Phenylmaleimide Monoadduct

Purity

>95.0%

Smiles

C1=CC=C (C=C1) N2C (=O) C3C (C2=O) C4C5=CC=CC=C5C3C6=C4SC7=C6SC8=CC9=CC=CC=C9C=C87

Chemical Information

endo-DNTT-PMI (DNTT-Precursor)

CAS Number	1269669-43-3
PubChem CID	101807434
IUPAC Name	27-phenyl-4,16-dithia-27-azaoctacyclo[16.6.5.02,17.03,15.05,14.07,12.019,24.025,29]nonacosa-2(17),3(15),5,7,9,11,13,19,21,23-decaene-26,28-dione
Molecular Formula	C32H19NO2S2
Molecular Weight	513.6
XLogP	6.8
Topological Polar Surface Area	93.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	37
Formal Charge	0
Complexity	980

SMILES

C1=CC=C(C=C1)N2C(=O)C3C(C2=O)C4C5=CC=CC=C5C3C6=C4SC7=C6SC8=CC9=CC=CC=C9C=C87

InChI

InChI=1S/C32H19NO2S2/c34-31-25-23-19-12-6-7-13-20(19)24(26(25)32(35)33(31)18-10-2-1-3-11-18)29-27(23)30-28(37-29)21-14-16-8-4-5-9-17(16)15-22(21)36-30/h1-15,23-26H

InChIKey

FPMSTHBKYOHKKO-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1269669-43-3

CID: 101807434

Formula: C32H19NO2S2

MW: 513.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	513.6
XLogP3	6.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	513.08572120
Monoisotopic Mass	513.08572120
Topological Polar Surface Area	93.9 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	980
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Exo-DNTT-PMI (DNTT-Precursor)

Chemical Information

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