2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine

C26H16Cl2N2 — CID 19276

IUPAC2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine
SMILESClc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(Cl)cc1/C(c1ccccc1)=N\2
InChIInChI=1S/C26H16Cl2N2/c27-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)29-24-14-12-20(28)16-22(24)26(30-23)18-9-5-2-6-10-18/h1-16H/b25-21-,26-22-,29-24-,29-25-,30-23-,30-26-
InChIKeyMQGFJTPZIBDFDR-JOHVSHHLSA-N
MW427.33 g/mol
LogP7.64
Rot. Bonds2

About 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine

2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine (PubChem CID 19276) has the molecular formula C26H16Cl2N2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine.

Molecular Properties

Compound Name2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine
PubChem CID19276
Molecular FormulaC26H16Cl2N2
Molecular Weight427.33 g/mol
Exact Mass426.07
IUPAC Name2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine
SMILESClc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(Cl)cc1/C(c1ccccc1)=N\2
InChIInChI=1S/C26H16Cl2N2/c27-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)29-24-14-12-20(28)16-22(24)26(30-23)18-9-5-2-6-10-18/h1-16H/b25-21-,26-22-,29-24-,29-25-,30-23-,30-26-
InChIKeyMQGFJTPZIBDFDR-JOHVSHHLSA-N
XLogP7.64
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine?
The IUPAC name of 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine (CID 19276) is 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine.
What is the SMILES notation for 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine?
The canonical SMILES for 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine is Clc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(Cl)cc1/C(c1ccccc1)=N\2.
What is the InChIKey of 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine?
The InChIKey is MQGFJTPZIBDFDR-JOHVSHHLSA-N. The full InChI is InChI=1S/C26H16Cl2N2/c27-19-11-13-23-21(15-19)25(17-7-3-1-4-8-17)29-24-14-12-20(28)16-22(24)26(30-23)18-9-5-2-6-10-18/h1-16H/b25-21-,26-22-,29-24-,29-25-,30-23-,30-26-.
What are the key properties of 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine?
2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine has a molecular weight of 427.33 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dichloro-6,12-diphenylbenzo[c][1,5]benzodiazocine is sourced from PubChem (CID 19276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).