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anthracene-9,10-dione;7H-pyrrolo[2,1-c][1,4]benzodiazepine

PubChem CID
69499733
Structure
anthracene-9,10-dione;7H-pyrrolo[2,1-c][1,4]benzodiazepine_small.png
Molecular Formula
Synonyms
SCHEMBL5592333
Molecular Weight
572.7 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2012-12-01
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
anthracene-9,10-dione;7H-pyrrolo[2,1-c][1,4]benzodiazepine.png

1.2 3D Status

Conformer generation is disallowed since mixture or salt

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

anthracene-9,10-dione;7H-pyrrolo[2,1-c][1,4]benzodiazepine
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C14H8O2.2C12H10N2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13;2*1-2-6-12-10(4-1)9-14-7-3-5-11(14)8-13-12/h1-8H;2*1-4,6-9H,5H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

JJURHGHBTUOKJG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1C=CN2C1=CN=C3C=CC=CC3=C2.C1C=CN2C1=CN=C3C=CC=CC3=C2.C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C38H28N4O2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
572.7 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
572.22122615 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
572.22122615 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
65.3Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
44
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
706
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

6 Information Sources

CONTENTS