2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine

C60H39N3OS — CID 166002845

About 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine

2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine (PubChem CID 166002845) has the molecular formula C60H39N3OS and a molecular weight of 850.06 g/mol. Its IUPAC name is 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
• PubChem CID: 166002845
• Molecular Formula: C60H39N3OS
• Molecular Weight: 850.06 g/mol
• Exact Mass: 849.28
• IUPAC Name: 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2c(-c3cccc(-c4ccc5oc6cccc(-c7nc(-c8cccc(-c9ccccc9)c8)nc(-c8ccc9sc%10ccccc%10c9c8)n7)c6c5c4)c3)cccc21
• InChI: InChI=1S/C60H39N3OS/c1-60(2)49-24-8-6-21-45(49)55-43(22-12-25-50(55)60)40-18-10-17-38(32-40)39-28-30-51-48(34-39)56-46(23-13-26-52(56)64-51)59-62-57(41-19-11-16-37(33-41)36-14-4-3-5-15-36)61-58(63-59)42-29-31-54-47(35-42)44-20-7-9-27-53(44)65-54/h3-35H,1-2H3
• InChIKey: XHCKMGOIPGKQTN-UHFFFAOYSA-N
• XLogP: 16.45
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.06
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine (CID 166002845) is 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine is CC1(C)c2ccccc2-c2c(-c3cccc(-c4ccc5oc6cccc(-c7nc(-c8cccc(-c9ccccc9)c8)nc(-c8ccc9sc%10ccccc%10c9c8)n7)c6c5c4)c3)cccc21.

What is the InChIKey of 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine?

The InChIKey is XHCKMGOIPGKQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N3OS/c1-60(2)49-24-8-6-21-45(49)55-43(22-12-25-50(55)60)40-18-10-17-38(32-40)39-28-30-51-48(34-39)56-46(23-13-26-52(56)64-51)59-62-57(41-19-11-16-37(33-41)36-14-4-3-5-15-36)61-58(63-59)42-29-31-54-47(35-42)44-20-7-9-27-53(44)65-54/h3-35H,1-2H3.

What are the key properties of 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine?

2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine has a molecular weight of 850.06 g/mol, XLogP of 16.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-2-yl-4-[8-[3-(9,9-dimethylfluoren-4-yl)phenyl]dibenzofuran-1-yl]-6-(3-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166002845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).