4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C55H34N6OS — CID 160600763

About 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 160600763) has the molecular formula C55H34N6OS and a molecular weight of 826.99 g/mol. Its IUPAC name is 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 160600763
• Molecular Formula: C55H34N6OS
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.25
• IUPAC Name: 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C1=CC2Sc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)n4)cc3C2C(c2nc(-c3ccccc3)c3oc4ccccc4c3n2)=C1
• InChI: InChI=1S/C55H34N6OS/c1-4-16-33(17-5-1)49-51-50(38-23-11-13-28-44(38)62-51)57-54(56-49)40-25-15-29-46-48(40)41-32-35(30-31-45(41)63-46)53-58-52(34-18-6-2-7-19-34)59-55(60-53)39-24-14-27-43-47(39)37-22-10-12-26-42(37)61(43)36-20-8-3-9-21-36/h1-32,46,48H
• InChIKey: QHNLUSKMLRJXPD-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 82.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.99
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 160600763) is 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is C1=CC2Sc3ccc(-c4nc(-c5ccccc5)nc(-c5cccc6c5c5ccccc5n6-c5ccccc5)n4)cc3C2C(c2nc(-c3ccccc3)c3oc4ccccc4c3n2)=C1.

What is the InChIKey of 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is QHNLUSKMLRJXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N6OS/c1-4-16-33(17-5-1)49-51-50(38-23-11-13-28-44(38)62-51)57-54(56-49)40-25-15-29-46-48(40)41-32-35(30-31-45(41)63-46)53-58-52(34-18-6-2-7-19-34)59-55(60-53)39-24-14-27-43-47(39)37-22-10-12-26-42(37)61(43)36-20-8-3-9-21-36/h1-32,46,48H.

What are the key properties of 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine?

4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 826.99 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]-4a,9b-dihydrodibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 160600763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).