3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole

C52H36N4OS — CID 147117938

About 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole

3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole (PubChem CID 147117938) has the molecular formula C52H36N4OS and a molecular weight of 764.95 g/mol. Its IUPAC name is 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
• PubChem CID: 147117938
• Molecular Formula: C52H36N4OS
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.26
• IUPAC Name: 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
• SMILES: CN1C(c2cccc3c2oc2ccccc23)=NC(c2ccccc2)NC1c1cccc2c1sc1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c12
• InChI: InChI=1S/C52H36N4OS/c1-55-51(40-24-12-22-38-37-20-9-11-27-45(37)57-48(38)40)53-50(32-15-4-2-5-16-32)54-52(55)41-25-13-23-39-47-35(21-14-28-46(47)58-49(39)41)33-29-30-44-42(31-33)36-19-8-10-26-43(36)56(44)34-17-6-3-7-18-34/h2-31,50,52,54H,1H3
• InChIKey: BNUHAPAEWPWTBR-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 45.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole?

The IUPAC name of 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole (CID 147117938) is 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole is CN1C(c2cccc3c2oc2ccccc23)=NC(c2ccccc2)NC1c1cccc2c1sc1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c12.

What is the InChIKey of 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole?

The InChIKey is BNUHAPAEWPWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4OS/c1-55-51(40-24-12-22-38-37-20-9-11-27-45(37)57-48(38)40)53-50(32-15-4-2-5-16-32)54-52(55)41-25-13-23-39-47-35(21-14-28-46(47)58-49(39)41)33-29-30-44-42(31-33)36-19-8-10-26-43(36)56(44)34-17-6-3-7-18-34/h2-31,50,52,54H,1H3.

What are the key properties of 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole?

3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole has a molecular weight of 764.95 g/mol, XLogP of 13.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(4-dibenzofuran-4-yl-3-methyl-6-phenyl-2,6-dihydro-1H-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 147117938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).