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

C55H32N6S2 — CID 142519398

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

4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142519398) has the molecular formula C55H32N6S2 and a molecular weight of 841.04 g/mol. Its IUPAC name is 4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 142519398
• Molecular Formula: C55H32N6S2
• Molecular Weight: 841.04 g/mol
• Exact Mass: 840.21
• IUPAC Name: 4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c34)n2)cc1
• InChI: InChI=1S/C55H32N6S2/c1-4-15-33(16-5-1)49-51-50(41-22-11-13-25-45(41)63-51)57-53(56-49)36-28-30-40-47(32-36)62-46-26-14-23-42(48(40)46)55-59-52(34-17-6-2-7-18-34)58-54(60-55)35-27-29-39-38-21-10-12-24-43(38)61(44(39)31-35)37-19-8-3-9-20-37/h1-32H
• InChIKey: MCGMTENAWQJTQJ-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-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 142519398) is 4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-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-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c34)n2)cc1.

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

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

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

4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-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-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142519398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).