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

C55H32N6OS — CID 154978356

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

4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 154978356) has the molecular formula C55H32N6OS and a molecular weight of 824.97 g/mol. Its IUPAC name is 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 154978356
• Molecular Formula: C55H32N6OS
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.24
• IUPAC Name: 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c34)n2)cc1
• InChI: InChI=1S/C55H32N6OS/c1-4-15-33(16-5-1)36-28-30-44-42(31-36)38-21-10-12-24-43(38)61(44)55-59-52(35-19-8-3-9-20-35)58-53(60-55)37-27-29-40-47(32-37)63-46-26-14-23-41(48(40)46)54-56-49(34-17-6-2-7-18-34)51-50(57-54)39-22-11-13-25-45(39)62-51/h1-32H
• InChIKey: PCLIYADWZAEHCZ-UHFFFAOYSA-N
• XLogP: 14.36
• 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	824.97
LogP ≤ 5	14.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 154978356) is 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)c34)n2)cc1.

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

The InChIKey is PCLIYADWZAEHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N6OS/c1-4-15-33(16-5-1)36-28-30-44-42(31-36)38-21-10-12-24-43(38)61(44)55-59-52(35-19-8-3-9-20-35)58-53(60-55)37-27-29-40-47(32-37)63-46-26-14-23-41(48(40)46)54-56-49(34-17-6-2-7-18-34)51-50(57-54)39-22-11-13-25-45(39)62-51/h1-32H.

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

4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 824.97 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[7-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 154978356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).