2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine

C35H25BrN2 — CID 146480669

IUPAC2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine
SMILESBrc1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)=CCC(c4ccccc4)=N3)cc2)cc1
InChIInChI=1S/C35H25BrN2/c36-32-21-19-28(20-22-32)27-13-17-31(18-14-27)35-37-33(29-9-5-2-6-10-29)23-24-34(38-35)30-15-11-26(12-16-30)25-7-3-1-4-8-25/h1-22,24H,23H2
InChIKeyPOYMZNPIQBXYBC-UHFFFAOYSA-N
MW553.50 g/mol
LogP9.46
Rot. Bonds5

About 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine

2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine (PubChem CID 146480669) has the molecular formula C35H25BrN2 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine
PubChem CID146480669
Molecular FormulaC35H25BrN2
Molecular Weight553.50 g/mol
Exact Mass552.12
IUPAC Name2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine
SMILESBrc1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)=CCC(c4ccccc4)=N3)cc2)cc1
InChIInChI=1S/C35H25BrN2/c36-32-21-19-28(20-22-32)27-13-17-31(18-14-27)35-37-33(29-9-5-2-6-10-29)23-24-34(38-35)30-15-11-26(12-16-30)25-7-3-1-4-8-25/h1-22,24H,23H2
InChIKeyPOYMZNPIQBXYBC-UHFFFAOYSA-N
XLogP9.46
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine?
The IUPAC name of 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine (CID 146480669) is 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine.
What is the SMILES notation for 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine?
The canonical SMILES for 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine is Brc1ccc(-c2ccc(C3=NC(c4ccc(-c5ccccc5)cc4)=CCC(c4ccccc4)=N3)cc2)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine?
The InChIKey is POYMZNPIQBXYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25BrN2/c36-32-21-19-28(20-22-32)27-13-17-31(18-14-27)35-37-33(29-9-5-2-6-10-29)23-24-34(38-35)30-15-11-26(12-16-30)25-7-3-1-4-8-25/h1-22,24H,23H2.
What are the key properties of 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine?
2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine has a molecular weight of 553.50 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phenyl]-4-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepine is sourced from PubChem (CID 146480669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).