2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine

C35H24F2N2 — CID 71387943

IUPAC2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine
SMILESFc1cccc(C2=NC(c3cccc(F)c3)=C(c3ccccc3)N=C(c3ccccc3)C2c2ccccc2)c1
InChIInChI=1S/C35H24F2N2/c36-29-20-10-18-27(22-29)33-31(24-12-4-1-5-13-24)32(25-14-6-2-7-15-25)38-34(26-16-8-3-9-17-26)35(39-33)28-19-11-21-30(37)23-28/h1-23,31H
InChIKeyPWCXLJPJUPCETK-UHFFFAOYSA-N
MW510.59 g/mol
LogP8.57
Rot. Bonds5

About 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine

2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine (PubChem CID 71387943) has the molecular formula C35H24F2N2 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine.

Molecular Properties

Compound Name2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine
PubChem CID71387943
Molecular FormulaC35H24F2N2
Molecular Weight510.59 g/mol
Exact Mass510.19
IUPAC Name2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine
SMILESFc1cccc(C2=NC(c3cccc(F)c3)=C(c3ccccc3)N=C(c3ccccc3)C2c2ccccc2)c1
InChIInChI=1S/C35H24F2N2/c36-29-20-10-18-27(22-29)33-31(24-12-4-1-5-13-24)32(25-14-6-2-7-15-25)38-34(26-16-8-3-9-17-26)35(39-33)28-19-11-21-30(37)23-28/h1-23,31H
InChIKeyPWCXLJPJUPCETK-UHFFFAOYSA-N
XLogP8.57
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine?
The IUPAC name of 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine (CID 71387943) is 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine.
What is the SMILES notation for 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine?
The canonical SMILES for 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine is Fc1cccc(C2=NC(c3cccc(F)c3)=C(c3ccccc3)N=C(c3ccccc3)C2c2ccccc2)c1.
What is the InChIKey of 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine?
The InChIKey is PWCXLJPJUPCETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24F2N2/c36-29-20-10-18-27(22-29)33-31(24-12-4-1-5-13-24)32(25-14-6-2-7-15-25)38-34(26-16-8-3-9-17-26)35(39-33)28-19-11-21-30(37)23-28/h1-23,31H.
What are the key properties of 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine?
2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine has a molecular weight of 510.59 g/mol, XLogP of 8.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3-fluorophenyl)-3,5,6-triphenyl-6H-1,4-diazepine is sourced from PubChem (CID 71387943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).