2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

C33H24IN3 — CID 144976081

About 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine

2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (PubChem CID 144976081) has the molecular formula C33H24IN3 and a molecular weight of 589.48 g/mol. Its IUPAC name is 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 144976081
• Molecular Formula: C33H24IN3
• Molecular Weight: 589.48 g/mol
• Exact Mass: 589.10
• IUPAC Name: 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
• SMILES: IC1=CCCC(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)=C1
• InChI: InChI=1S/C33H24IN3/c34-30-19-9-18-29(22-30)33-36-31(27-16-7-14-25(20-27)23-10-3-1-4-11-23)35-32(37-33)28-17-8-15-26(21-28)24-12-5-2-6-13-24/h1-8,10-17,19-22H,9,18H2
• InChIKey: GCXLGOKIZUHGMT-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.48
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine (CID 144976081) is 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is IC1=CCCC(c2nc(-c3cccc(-c4ccccc4)c3)nc(-c3cccc(-c4ccccc4)c3)n2)=C1.

What is the InChIKey of 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is GCXLGOKIZUHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24IN3/c34-30-19-9-18-29(22-30)33-36-31(27-16-7-14-25(20-27)23-10-3-1-4-11-23)35-32(37-33)28-17-8-15-26(21-28)24-12-5-2-6-13-24/h1-8,10-17,19-22H,9,18H2.

What are the key properties of 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine?

2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 589.48 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-iodocyclohexa-1,3-dien-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 144976081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).