7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine

C20H13Br2N3 — CID 135425519

IUPAC7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
SMILESBrc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)=NN2)cc1
InChIInChI=1S/C20H13Br2N3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25)
InChIKeyIWJZTOJXBUBNOB-UHFFFAOYSA-N
MW455.15 g/mol
LogP5.65
Rot. Bonds2

About 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine

7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135425519) has the molecular formula C20H13Br2N3 and a molecular weight of 455.15 g/mol. Its IUPAC name is 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135425519
Molecular FormulaC20H13Br2N3
Molecular Weight455.15 g/mol
Exact Mass452.95
IUPAC Name7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine
SMILESBrc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)=NN2)cc1
InChIInChI=1S/C20H13Br2N3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25)
InChIKeyIWJZTOJXBUBNOB-UHFFFAOYSA-N
XLogP5.65
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.15
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine (CID 135425519) is 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine is Brc1ccc(C2=Nc3ccc(Br)cc3C(c3ccccc3)=NN2)cc1.
What is the InChIKey of 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is IWJZTOJXBUBNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Br2N3/c21-15-8-6-14(7-9-15)20-23-18-11-10-16(22)12-17(18)19(24-25-20)13-4-2-1-3-5-13/h1-12H,(H,23,25).
What are the key properties of 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine?
7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 455.15 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(4-bromophenyl)-5-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135425519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).