4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

C55H32N6S2 — CID 158207930

About 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158207930) has the molecular formula C55H32N6S2 and a molecular weight of 841.04 g/mol. Its IUPAC name is 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158207930
• Molecular Formula: C55H32N6S2
• Molecular Weight: 841.04 g/mol
• Exact Mass: 840.21
• IUPAC Name: 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c4c3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1
• InChI: InChI=1S/C55H32N6S2/c1-4-14-33(15-5-1)49-51-50(41-21-11-13-23-46(41)63-51)57-53(56-49)37-24-27-40-43-31-36(26-29-47(43)62-48(40)32-37)55-59-52(34-16-6-2-7-17-34)58-54(60-55)35-25-28-45-42(30-35)39-20-10-12-22-44(39)61(45)38-18-8-3-9-19-38/h1-32H
• InChIKey: MEOXPLQGQYHYLD-UHFFFAOYSA-N
• XLogP: 14.83
• TPSA: 69.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.04
LogP ≤ 5	14.83
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-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 158207930) is 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c4c3)nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)n2)cc1.

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

The InChIKey is MEOXPLQGQYHYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6S2/c1-4-14-33(15-5-1)49-51-50(41-21-11-13-23-46(41)63-51)57-53(56-49)37-24-27-40-43-31-36(26-29-47(43)62-48(40)32-37)55-59-52(34-16-6-2-7-17-34)58-54(60-55)35-25-28-45-42(30-35)39-20-10-12-22-44(39)61(45)38-18-8-3-9-19-38/h1-32H.

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

4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 841.04 g/mol, XLogP of 14.83, 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-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158207930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).