3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

C28H24BrN7 — CID 18998676

About 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine

3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (PubChem CID 18998676) has the molecular formula C28H24BrN7 and a molecular weight of 538.45 g/mol. Its IUPAC name is 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• PubChem CID: 18998676
• Molecular Formula: C28H24BrN7
• Molecular Weight: 538.45 g/mol
• Exact Mass: 537.13
• IUPAC Name: 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
• SMILES: CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C=Cc1c(Br)cccc1/C2=C/c1nn[nH]n1
• InChI: InChI=1S/C28H24BrN7/c1-4-26-31-27-16(2)12-17(3)30-28(27)36(26)15-18-8-10-20-19(13-18)9-11-22-21(6-5-7-24(22)29)23(20)14-25-32-34-35-33-25/h5-14H,4,15H2,1-3H3,(H,32,33,34,35)/b23-14+
• InChIKey: XNSGFUXVTQAOSX-OEAKJJBVSA-N
• XLogP: 6.01
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.45
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The IUPAC name of 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine (CID 18998676) is 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine.

What is the SMILES notation for 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The canonical SMILES for 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C=Cc1c(Br)cccc1/C2=C/c1nn[nH]n1.

What is the InChIKey of 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

The InChIKey is XNSGFUXVTQAOSX-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H24BrN7/c1-4-26-31-27-16(2)12-17(3)30-28(27)36(26)15-18-8-10-20-19(13-18)9-11-22-21(6-5-7-24(22)29)23(20)14-25-32-34-35-33-25/h5-14H,4,15H2,1-3H3,(H,32,33,34,35)/b23-14+.

What are the key properties of 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine?

3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine has a molecular weight of 538.45 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2E)-12-bromo-2-(2H-tetrazol-5-ylmethylidene)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine is sourced from PubChem (CID 18998676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).