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

C22H20Br2N2 — CID 11835254

IUPAC2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)Nc2ccccc2N1
InChIInChI=1S/C22H20Br2N2/c1-22(16-8-12-18(24)13-9-16)14-21(15-6-10-17(23)11-7-15)25-19-4-2-3-5-20(19)26-22/h2-13,21,25-26H,14H2,1H3
InChIKeyBQDFWAWKUCFNRB-UHFFFAOYSA-N
MW472.22 g/mol
LogP7.10
Rot. Bonds2

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

2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (PubChem CID 11835254) has the molecular formula C22H20Br2N2 and a molecular weight of 472.22 g/mol. Its IUPAC name is 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
PubChem CID11835254
Molecular FormulaC22H20Br2N2
Molecular Weight472.22 g/mol
Exact Mass470.00
IUPAC Name2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine
SMILESCC1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)Nc2ccccc2N1
InChIInChI=1S/C22H20Br2N2/c1-22(16-8-12-18(24)13-9-16)14-21(15-6-10-17(23)11-7-15)25-19-4-2-3-5-20(19)26-22/h2-13,21,25-26H,14H2,1H3
InChIKeyBQDFWAWKUCFNRB-UHFFFAOYSA-N
XLogP7.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.22
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine (CID 11835254) is 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is CC1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)Nc2ccccc2N1.
What is the InChIKey of 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
The InChIKey is BQDFWAWKUCFNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N2/c1-22(16-8-12-18(24)13-9-16)14-21(15-6-10-17(23)11-7-15)25-19-4-2-3-5-20(19)26-22/h2-13,21,25-26H,14H2,1H3.
What are the key properties of 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine?
2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine has a molecular weight of 472.22 g/mol, XLogP of 7.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-bromophenyl)-4-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 11835254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).