3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea

C26H25BrN2O — CID 3779819

About 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea

3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea (PubChem CID 3779819) has the molecular formula C26H25BrN2O and a molecular weight of 461.40 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea.

Molecular Properties

• Compound Name: 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea
• PubChem CID: 3779819
• Molecular Formula: C26H25BrN2O
• Molecular Weight: 461.40 g/mol
• Exact Mass: 460.12
• IUPAC Name: 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea
• SMILES: CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Nc1cccc(Br)c1
• InChI: InChI=1S/C26H25BrN2O/c1-29(26(30)28-22-11-6-10-21(27)18-22)17-7-14-25-23-12-4-2-8-19(23)15-16-20-9-3-5-13-24(20)25/h2-6,8-14,18H,7,15-17H2,1H3,(H,28,30)
• InChIKey: HYDUCCZSNLDITD-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.40
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea?

The IUPAC name of 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea (CID 3779819) is 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea.

What is the SMILES notation for 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea?

The canonical SMILES for 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea is CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Nc1cccc(Br)c1.

What is the InChIKey of 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea?

The InChIKey is HYDUCCZSNLDITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN2O/c1-29(26(30)28-22-11-6-10-21(27)18-22)17-7-14-25-23-12-4-2-8-19(23)15-16-20-9-3-5-13-24(20)25/h2-6,8-14,18H,7,15-17H2,1H3,(H,28,30).

What are the key properties of 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea?

3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea has a molecular weight of 461.40 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromophenyl)-1-methyl-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]urea is sourced from PubChem (CID 3779819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).