6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

C22H19BrN2 — CID 4829520

IUPAC6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESBrc1ccc(-c2cn3cc(-c4ccccc4)n4c3c2CCCC4)cc1
InChIInChI=1S/C22H19BrN2/c23-18-11-9-16(10-12-18)20-14-24-15-21(17-6-2-1-3-7-17)25-13-5-4-8-19(20)22(24)25/h1-3,6-7,9-12,14-15H,4-5,8,13H2
InChIKeyKCIHGEMUPKWKNZ-UHFFFAOYSA-N
MW391.31 g/mol
LogP6.17
Rot. Bonds2

About 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene

6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (PubChem CID 4829520) has the molecular formula C22H19BrN2 and a molecular weight of 391.31 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
PubChem CID4829520
Molecular FormulaC22H19BrN2
Molecular Weight391.31 g/mol
Exact Mass390.07
IUPAC Name6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene
SMILESBrc1ccc(-c2cn3cc(-c4ccccc4)n4c3c2CCCC4)cc1
InChIInChI=1S/C22H19BrN2/c23-18-11-9-16(10-12-18)20-14-24-15-21(17-6-2-1-3-7-17)25-13-5-4-8-19(20)22(24)25/h1-3,6-7,9-12,14-15H,4-5,8,13H2
InChIKeyKCIHGEMUPKWKNZ-UHFFFAOYSA-N
XLogP6.17
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.31
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The IUPAC name of 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene (CID 4829520) is 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene.
What is the SMILES notation for 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The canonical SMILES for 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is Brc1ccc(-c2cn3cc(-c4ccccc4)n4c3c2CCCC4)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
The InChIKey is KCIHGEMUPKWKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2/c23-18-11-9-16(10-12-18)20-14-24-15-21(17-6-2-1-3-7-17)25-13-5-4-8-19(20)22(24)25/h1-3,6-7,9-12,14-15H,4-5,8,13H2.
What are the key properties of 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene?
6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene has a molecular weight of 391.31 g/mol, XLogP of 6.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene is sourced from PubChem (CID 4829520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).