10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole

C47H33N5O — CID 144788535

About 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole

10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole (PubChem CID 144788535) has the molecular formula C47H33N5O and a molecular weight of 683.82 g/mol. Its IUPAC name is 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole.

Molecular Properties

• Compound Name: 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole
• PubChem CID: 144788535
• Molecular Formula: C47H33N5O
• Molecular Weight: 683.82 g/mol
• Exact Mass: 683.27
• IUPAC Name: 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole
• SMILES: C=C/C(=C\C(=C/C)n1c2ccc(-c3ccccc3)cc2c2ccc3nc(-c4ccccc4)oc3c21)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C47H33N5O/c1-3-31(44-49-45(33-19-11-6-12-20-33)51-46(50-44)34-21-13-7-14-22-34)29-37(4-2)52-41-28-25-36(32-17-9-5-10-18-32)30-39(41)38-26-27-40-43(42(38)52)53-47(48-40)35-23-15-8-16-24-35/h3-30H,1H2,2H3/b31-29+,37-4+
• InChIKey: LSCSZBYZJUITBR-MIHIQLBNSA-N
• XLogP: 11.92
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.82
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole?

The IUPAC name of 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole (CID 144788535) is 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole.

What is the SMILES notation for 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole?

The canonical SMILES for 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole is C=C/C(=C\C(=C/C)n1c2ccc(-c3ccccc3)cc2c2ccc3nc(-c4ccccc4)oc3c21)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole?

The InChIKey is LSCSZBYZJUITBR-MIHIQLBNSA-N. The full InChI is InChI=1S/C47H33N5O/c1-3-31(44-49-45(33-19-11-6-12-20-33)51-46(50-44)34-21-13-7-14-22-34)29-37(4-2)52-41-28-25-36(32-17-9-5-10-18-32)30-39(41)38-26-27-40-43(42(38)52)53-47(48-40)35-23-15-8-16-24-35/h3-30H,1H2,2H3/b31-29+,37-4+.

What are the key properties of 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole?

10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole has a molecular weight of 683.82 g/mol, XLogP of 11.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(2E,4E)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)hepta-2,4,6-trien-3-yl]-2,7-diphenyl-[1,3]oxazolo[5,4-a]carbazole is sourced from PubChem (CID 144788535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).