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

C55H32N6S2 — CID 154978643

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

4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978643) has the molecular formula C55H32N6S2 and a molecular weight of 841.04 g/mol. Its IUPAC name is 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978643
• Molecular Formula: C55H32N6S2
• Molecular Weight: 841.04 g/mol
• Exact Mass: 840.21
• IUPAC Name: 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc34)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1
• InChI: InChI=1S/C55H32N6S2/c1-4-16-33(17-5-1)48-51-49(40-23-11-13-29-45(40)62-51)57-53(56-48)35-30-31-37-38-24-14-26-42(50(38)63-46(37)32-35)55-59-52(34-18-6-2-7-19-34)58-54(60-55)41-25-15-28-44-47(41)39-22-10-12-27-43(39)61(44)36-20-8-3-9-21-36/h1-32H
• InChIKey: JXJYRYCGDFGNHU-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-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 154978643) is 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-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-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc4c3sc3cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc34)nc(-c3cccc4c3c3ccccc3n4-c3ccccc3)n2)cc1.

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

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

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

4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-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-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).