4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

C55H34N6OS — CID 154978702

About 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 154978702) has the molecular formula C55H34N6OS and a molecular weight of 826.99 g/mol. Its IUPAC name is 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 154978702
• Molecular Formula: C55H34N6OS
• Molecular Weight: 826.99 g/mol
• Exact Mass: 826.25
• IUPAC Name: 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5cc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)ccc56)n4)ccc3N(c3ccccc3)C2C=C1
• InChI: InChI=1S/C55H34N6OS/c1-4-15-33(16-5-1)48-51-49(41-22-11-13-26-47(41)63-51)57-53(56-48)36-27-29-39-40-23-14-24-42(50(40)62-46(39)32-36)55-59-52(34-17-6-2-7-18-34)58-54(60-55)35-28-30-45-43(31-35)38-21-10-12-25-44(38)61(45)37-19-8-3-9-20-37/h1-32,38,44H
• InChIKey: IHQQBWICYFNBQH-UHFFFAOYSA-N
• XLogP: 13.99
• TPSA: 80.83 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	13.99
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-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 154978702) is 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is C1=CC2c3cc(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5cc(-c7nc(-c8ccccc8)c8sc9ccccc9c8n7)ccc56)n4)ccc3N(c3ccccc3)C2C=C1.

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

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

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

4-phenyl-2-[6-[4-phenyl-6-(9-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 826.99 g/mol, XLogP of 13.99, 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-phenyl-4b,8a-dihydrocarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 154978702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).