2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine

C21H14Br2N2 — CID 139261087

IUPAC2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine
SMILESBrc1cccc(C2=Nc3ccccc3N=C(c3cccc(Br)c3)C2)c1
InChIInChI=1S/C21H14Br2N2/c22-16-7-3-5-14(11-16)20-13-21(15-6-4-8-17(23)12-15)25-19-10-2-1-9-18(19)24-20/h1-12H,13H2
InChIKeyZRESSNOHRJNXOB-UHFFFAOYSA-N
MW454.17 g/mol
LogP6.86
Rot. Bonds2

About 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine

2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine (PubChem CID 139261087) has the molecular formula C21H14Br2N2 and a molecular weight of 454.17 g/mol. Its IUPAC name is 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine.

Molecular Properties

Compound Name2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine
PubChem CID139261087
Molecular FormulaC21H14Br2N2
Molecular Weight454.17 g/mol
Exact Mass451.95
IUPAC Name2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine
SMILESBrc1cccc(C2=Nc3ccccc3N=C(c3cccc(Br)c3)C2)c1
InChIInChI=1S/C21H14Br2N2/c22-16-7-3-5-14(11-16)20-13-21(15-6-4-8-17(23)12-15)25-19-10-2-1-9-18(19)24-20/h1-12H,13H2
InChIKeyZRESSNOHRJNXOB-UHFFFAOYSA-N
XLogP6.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.17
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine?
The IUPAC name of 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine (CID 139261087) is 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine.
What is the SMILES notation for 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine?
The canonical SMILES for 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine is Brc1cccc(C2=Nc3ccccc3N=C(c3cccc(Br)c3)C2)c1.
What is the InChIKey of 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine?
The InChIKey is ZRESSNOHRJNXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Br2N2/c22-16-7-3-5-14(11-16)20-13-21(15-6-4-8-17(23)12-15)25-19-10-2-1-9-18(19)24-20/h1-12H,13H2.
What are the key properties of 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine?
2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine has a molecular weight of 454.17 g/mol, XLogP of 6.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-bromophenyl)-3H-1,5-benzodiazepine is sourced from PubChem (CID 139261087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).