5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole

C49H33N5 — CID 155009258

About 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole

5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 155009258) has the molecular formula C49H33N5 and a molecular weight of 691.84 g/mol. Its IUPAC name is 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 155009258
• Molecular Formula: C49H33N5
• Molecular Weight: 691.84 g/mol
• Exact Mass: 691.27
• IUPAC Name: 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
• SMILES: C=CC(=C)c1nc(-c2ccccc2)nc(-c2cccc3c2c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2n3-c2ccccc2)n1
• InChI: InChI=1S/C49H33N5/c1-3-32(2)47-50-48(33-16-7-4-8-17-33)52-49(51-47)39-23-15-25-45-46(39)41-31-35(27-29-44(41)54(45)37-20-11-6-12-21-37)34-26-28-43-40(30-34)38-22-13-14-24-42(38)53(43)36-18-9-5-10-19-36/h3-31H,1-2H2
• InChIKey: UMYIHNUIIWKTBU-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.84
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (CID 155009258) is 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is C=CC(=C)c1nc(-c2ccccc2)nc(-c2cccc3c2c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2n3-c2ccccc2)n1.

What is the InChIKey of 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is UMYIHNUIIWKTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5/c1-3-32(2)47-50-48(33-16-7-4-8-17-33)52-49(51-47)39-23-15-25-45-46(39)41-31-35(27-29-44(41)54(45)37-20-11-6-12-21-37)34-26-28-43-40(30-34)38-22-13-14-24-42(38)53(43)36-18-9-5-10-19-36/h3-31H,1-2H2.

What are the key properties of 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?

5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 691.84 g/mol, XLogP of 12.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-buta-1,3-dien-2-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 155009258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).