N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine

C21H15Br2N3 — CID 135604670

IUPACN-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
SMILESBrc1ccc(C2=Nc3ccccc3N/C(=N/c3ccccc3Br)C2)cc1
InChIInChI=1S/C21H15Br2N3/c22-15-11-9-14(10-12-15)20-13-21(25-17-6-2-1-5-16(17)23)26-19-8-4-3-7-18(19)24-20/h1-12H,13H2,(H,25,26)
InChIKeySSMFQIDGVBVEOW-UHFFFAOYSA-N
MW469.18 g/mol
LogP6.88
Rot. Bonds2

About N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine

N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine (PubChem CID 135604670) has the molecular formula C21H15Br2N3 and a molecular weight of 469.18 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
PubChem CID135604670
Molecular FormulaC21H15Br2N3
Molecular Weight469.18 g/mol
Exact Mass466.96
IUPAC NameN-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
SMILESBrc1ccc(C2=Nc3ccccc3N/C(=N/c3ccccc3Br)C2)cc1
InChIInChI=1S/C21H15Br2N3/c22-15-11-9-14(10-12-15)20-13-21(25-17-6-2-1-5-16(17)23)26-19-8-4-3-7-18(19)24-20/h1-12H,13H2,(H,25,26)
InChIKeySSMFQIDGVBVEOW-UHFFFAOYSA-N
XLogP6.88
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.18
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
The IUPAC name of N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine (CID 135604670) is N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine.
What is the SMILES notation for N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
The canonical SMILES for N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine is Brc1ccc(C2=Nc3ccccc3N/C(=N/c3ccccc3Br)C2)cc1.
What is the InChIKey of N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
The InChIKey is SSMFQIDGVBVEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2N3/c22-15-11-9-14(10-12-15)20-13-21(25-17-6-2-1-5-16(17)23)26-19-8-4-3-7-18(19)24-20/h1-12H,13H2,(H,25,26).
What are the key properties of N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine?
N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine has a molecular weight of 469.18 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-(4-bromophenyl)-1,3-dihydro-1,5-benzodiazepin-2-imine is sourced from PubChem (CID 135604670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).