4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile

C28H14Cl2N2S2 — CID 142744257

IUPAC4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(Sc2ccc3ccccc3c2)c(Cl)c(Cl)c1Sc1ccc2ccccc2c1
InChIInChI=1S/C28H14Cl2N2S2/c29-25-26(30)28(34-22-12-10-18-6-2-4-8-20(18)14-22)24(16-32)23(15-31)27(25)33-21-11-9-17-5-1-3-7-19(17)13-21/h1-14H
InChIKeyDXLWYUAUEQBLKF-UHFFFAOYSA-N
MW513.47 g/mol
LogP9.35
Rot. Bonds4

About 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile

4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile (PubChem CID 142744257) has the molecular formula C28H14Cl2N2S2 and a molecular weight of 513.47 g/mol. Its IUPAC name is 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile
PubChem CID142744257
Molecular FormulaC28H14Cl2N2S2
Molecular Weight513.47 g/mol
Exact Mass512.00
IUPAC Name4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(Sc2ccc3ccccc3c2)c(Cl)c(Cl)c1Sc1ccc2ccccc2c1
InChIInChI=1S/C28H14Cl2N2S2/c29-25-26(30)28(34-22-12-10-18-6-2-4-8-20(18)14-22)24(16-32)23(15-31)27(25)33-21-11-9-17-5-1-3-7-19(17)13-21/h1-14H
InChIKeyDXLWYUAUEQBLKF-UHFFFAOYSA-N
XLogP9.35
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile (CID 142744257) is 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(Sc2ccc3ccccc3c2)c(Cl)c(Cl)c1Sc1ccc2ccccc2c1.
What is the InChIKey of 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
The InChIKey is DXLWYUAUEQBLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Cl2N2S2/c29-25-26(30)28(34-22-12-10-18-6-2-4-8-20(18)14-22)24(16-32)23(15-31)27(25)33-21-11-9-17-5-1-3-7-19(17)13-21/h1-14H.
What are the key properties of 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile?
4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile has a molecular weight of 513.47 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3,6-bis(naphthalen-2-ylsulfanyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 142744257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).