7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

C22H16BrN3 — CID 56669801

IUPAC7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
SMILESBrc1ccc(C2(Cc3ccccc3)c3cccnc3-c3nccn32)cc1
InChIInChI=1S/C22H16BrN3/c23-18-10-8-17(9-11-18)22(15-16-5-2-1-3-6-16)19-7-4-12-24-20(19)21-25-13-14-26(21)22/h1-14H,15H2
InChIKeyGUBSWFZQCIYNGR-UHFFFAOYSA-N
MW402.30 g/mol
LogP5.06
Rot. Bonds3

About 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene

7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (PubChem CID 56669801) has the molecular formula C22H16BrN3 and a molecular weight of 402.30 g/mol. Its IUPAC name is 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.

Molecular Properties

Compound Name7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
PubChem CID56669801
Molecular FormulaC22H16BrN3
Molecular Weight402.30 g/mol
Exact Mass401.05
IUPAC Name7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene
SMILESBrc1ccc(C2(Cc3ccccc3)c3cccnc3-c3nccn32)cc1
InChIInChI=1S/C22H16BrN3/c23-18-10-8-17(9-11-18)22(15-16-5-2-1-3-6-16)19-7-4-12-24-20(19)21-25-13-14-26(21)22/h1-14H,15H2
InChIKeyGUBSWFZQCIYNGR-UHFFFAOYSA-N
XLogP5.06
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-Bromophenyl)imidazo[1,2-a]pyridine
CID 623416
2-(4-Bromophenyl)imidazo(1,2-a)pyridine-3-methanamine
CID 2757120
2,6-Diphenylimidazo[1,2-a]pyridine
CID 58880626
2-(4-Bromophenyl)-6-methylimidazo[1,2-a]pyridine
CID 837893
1-phenyl-2-(p-tolyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium bromide
CID 16682272
3,7-Diphenylimidazo[1,2-a]pyridine
CID 5329339
Imidazopyridine 10b
CID 5329341
1-(4-Bromobenzyl)-5-phenyl-1H-imidazole
CID 45103810
4-[2-(3-Bromo-4-fluorophenyl)-7-dimethylaminomethylimidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24745379
2-(4-Bromophenyl)-7-methylimidazo[1,2-a]pyridine
CID 717644
2,3-Diphenylimidazo[1,2-a]pyridine
CID 722214
5H-Imidazo[2,1-a]isoindole, 2-phenyl-
CID 162928

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The IUPAC name of 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene (CID 56669801) is 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene.
What is the SMILES notation for 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The canonical SMILES for 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is Brc1ccc(C2(Cc3ccccc3)c3cccnc3-c3nccn32)cc1.
What is the InChIKey of 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
The InChIKey is GUBSWFZQCIYNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3/c23-18-10-8-17(9-11-18)22(15-16-5-2-1-3-6-16)19-7-4-12-24-20(19)21-25-13-14-26(21)22/h1-14H,15H2.
What are the key properties of 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene?
7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene has a molecular weight of 402.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-7-(4-bromophenyl)-3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene is sourced from PubChem (CID 56669801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).