6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine

C78H48F6N6 — CID 139041750

IUPAC6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine
SMILESFc1ccc(/C2=N/c3ccccc3/C(c3ccc(F)cc3)=N\c3ccccc32)cc1.Fc1ccc(C2=c3\cccc\c3=N\C(c3ccc(F)cc3)=c3\cccc\c3=N\2)cc1.Fc1ccc(C2=c3\cccc\c3=N\C(c3ccc(F)cc3)=c3\cccc\c3=N\2)cc1
InChIInChI=1S/3C26H16F2N2/c3*27-19-13-9-17(10-14-19)25-21-5-1-3-7-23(21)29-26(18-11-15-20(28)16-12-18)22-6-2-4-8-24(22)30-25/h3*1-16H/b3*25-21-,26-22-,29-23-,29-26-,30-24-,30-25-
InChIKeyJKGWYSYATJRHMN-DYVZRBQVSA-N
MW1183.27 g/mol
LogP13.08
Rot. Bonds6

About 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine

6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine (PubChem CID 139041750) has the molecular formula C78H48F6N6 and a molecular weight of 1183.27 g/mol. Its IUPAC name is 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine.

Molecular Properties

Compound Name6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine
PubChem CID139041750
Molecular FormulaC78H48F6N6
Molecular Weight1183.27 g/mol
Exact Mass1182.38
IUPAC Name6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine
SMILESFc1ccc(/C2=N/c3ccccc3/C(c3ccc(F)cc3)=N\c3ccccc32)cc1.Fc1ccc(C2=c3\cccc\c3=N\C(c3ccc(F)cc3)=c3\cccc\c3=N\2)cc1.Fc1ccc(C2=c3\cccc\c3=N\C(c3ccc(F)cc3)=c3\cccc\c3=N\2)cc1
InChIInChI=1S/3C26H16F2N2/c3*27-19-13-9-17(10-14-19)25-21-5-1-3-7-23(21)29-26(18-11-15-20(28)16-12-18)22-6-2-4-8-24(22)30-25/h3*1-16H/b3*25-21-,26-22-,29-23-,29-26-,30-24-,30-25-
InChIKeyJKGWYSYATJRHMN-DYVZRBQVSA-N
XLogP13.08
TPSA74.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001183.27
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine?
The IUPAC name of 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine (CID 139041750) is 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine.
What is the SMILES notation for 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine?
The canonical SMILES for 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine is Fc1ccc(/C2=N/c3ccccc3/C(c3ccc(F)cc3)=N\c3ccccc32)cc1.Fc1ccc(C2=c3\cccc\c3=N\C(c3ccc(F)cc3)=c3\cccc\c3=N\2)cc1.Fc1ccc(C2=c3\cccc\c3=N\C(c3ccc(F)cc3)=c3\cccc\c3=N\2)cc1.
What is the InChIKey of 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine?
The InChIKey is JKGWYSYATJRHMN-DYVZRBQVSA-N. The full InChI is InChI=1S/3C26H16F2N2/c3*27-19-13-9-17(10-14-19)25-21-5-1-3-7-23(21)29-26(18-11-15-20(28)16-12-18)22-6-2-4-8-24(22)30-25/h3*1-16H/b3*25-21-,26-22-,29-23-,29-26-,30-24-,30-25-.
What are the key properties of 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine?
6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine has a molecular weight of 1183.27 g/mol, XLogP of 13.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6Z,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine;(6E,12E)-6,12-bis(4-fluorophenyl)benzo[c][1,5]benzodiazocine is sourced from PubChem (CID 139041750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).