4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine

C55H34N6OS — CID 162457176

About 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine

4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 162457176) has the molecular formula C55H34N6OS and a molecular weight of 826.99 g/mol. Its IUPAC name is 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 162457176
• Molecular Formula: C55H34N6OS
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.25
• IUPAC Name: 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C=C/C=C\C=C\c1nc(-c2cccc3c2sc2cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc23)nc2c1oc1ccccc12
• InChI: InChI=1S/C55H34N6OS/c1-2-3-4-11-25-44-50-49(41-22-13-15-27-47(41)62-50)57-55(56-44)42-24-16-23-40-39-30-28-36(33-48(39)63-51(40)42)54-59-52(34-17-7-5-8-18-34)58-53(60-54)35-29-31-46-43(32-35)38-21-12-14-26-45(38)61(46)37-19-9-6-10-20-37/h2-33H,1H2/b4-3-,25-11+
• InChIKey: ALBFASXUUJFQQA-IBMKUJKNSA-N
• XLogP: 14.45
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 162457176) is 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine is C=C/C=C\C=C\c1nc(-c2cccc3c2sc2cc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)n4)ccc23)nc2c1oc1ccccc12.

What is the InChIKey of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is ALBFASXUUJFQQA-IBMKUJKNSA-N. The full InChI is InChI=1S/C55H34N6OS/c1-2-3-4-11-25-44-50-49(41-22-13-15-27-47(41)62-50)57-55(56-44)42-24-16-23-40-39-30-28-36(33-48(39)63-51(40)42)54-59-52(34-17-7-5-8-18-34)58-53(60-54)35-29-31-46-43(32-35)38-21-12-14-26-45(38)61(46)37-19-9-6-10-20-37/h2-33H,1H2/b4-3-,25-11+.

What are the key properties of 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine?

4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 826.99 g/mol, XLogP of 14.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1E,3Z)-hexa-1,3,5-trienyl]-2-[7-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 162457176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).