3,8-Dichloro-5,10-bis[(3-chlorophenyl)amino]pyrene-1,6-dione

CAS

97404-17-6

Catalog Number

ACM97404176

Category

Other Products

Molecular Weight

552.234960 [g/mol]

Molecular Formula

C₂₈H₁₄Cl₄N₂O₂

MSDS COA Spec Sheet

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Specification

Synonyms

EINECS 306-780-1, MolPort-002-934-724, STK039058, CID5744362, 3,8-Dichloro-5,10-bis((3-chlorophenyl)amino)pyrene-1,6-dione, 3,8-dichloro-5,10-bis[(3-chlorophenyl)amino]pyrene-1,6-dione, 97404-17-6

IUPAC Name

3,8-dichloro-5,10-bis(3-chloroanilino)pyrene-1,6-dione

Canonical SMILES

C1=CC(=CC(=C1)Cl)NC2=C3C(=O)C=C(C4=CC(=C5C(=O)C=C(C(=C2)C5=C43)Cl)NC6=CC(=CC=C6)Cl)Cl

InChI Key

WTZQBZUVIDGHKE-UHFFFAOYSA-N

Boiling Point

722.2ºC at 760mmHg

Flash Point

390.6ºC

Density

1.62g/cm³

EC Number

306-780-1

Exact Mass

549.98100

H-Bond Acceptor

H-Bond Donor

What is the molecular formula of 3,8-Dichloro-5,10-bis[(3-chlorophenyl)amino]pyrene-1,6-dione?

The molecular formula is C28H14Cl4N2O2.

What is the molecular weight of the compound?

The molecular weight is 552.2 g/mol.

When was the compound first created?

The compound was first created on August 8, 2005.

What is the IUPAC name of the compound?

The IUPAC name is 3,8-dichloro-10-(3-chloroanilino)-5-(3-chlorophenyl)imino-6-hydroxypyren-1-one.

What is the InChI of the compound?

The InChI is InChI=1S/C28H14Cl4N2O2/c29-13-3-1-5-15(7-13)33-21-9-17-19(31)12-24(36)28-22(34-16-6-2-4-14(30)8-16)10-18-20(32)11-23(35)27(21)25(18)26(17)28/h1-12,33,36H.

What is the InChIKey of the compound?

The InChIKey is PVXYSEDCHQONLQ-UHFFFAOYSA-N.

What is the canonical SMILES representation of the compound?

The canonical SMILES representation is C1=CC(=CC(=C1)Cl)NC2=C3C(=O)C=C(C4=CC(=NC5=CC(=CC=C5)Cl)C6=C(C=C(C(=C2)C6=C43)Cl)O)Cl.

What is the CAS number of the compound?

The CAS number is 97404-17-6.

How many hydrogen bond donor counts does the compound have?

The compound has 2 hydrogen bond donor counts.

How many topological polar surface areas does the compound have?

The compound has a topological polar surface area of 61.7 Å².

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