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

C70H41N3OS2 — CID 166002565

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

2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 166002565) has the molecular formula C70H41N3OS2 and a molecular weight of 1004.25 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 166002565
• Molecular Formula: C70H41N3OS2
• Molecular Weight: 1004.25 g/mol
• Exact Mass: 1003.27
• IUPAC Name: 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc(-c5ccc6oc7cccc(-c8nc(-c9cccc%10sc%11ccccc%11c9%10)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)c7c6c5)cc4)cc32)cc1
• InChI: InChI=1S/C70H41N3OS2/c1-3-16-46(17-4-1)70(47-18-5-2-6-19-47)56-26-10-7-20-48(56)49-38-36-45(41-57(49)70)43-34-32-42(33-35-43)44-37-39-58-55(40-44)64-52(23-13-27-59(64)74-58)67-71-68(53-24-14-30-62-65(53)50-21-8-11-28-60(50)75-62)73-69(72-67)54-25-15-31-63-66(54)51-22-9-12-29-61(51)76-63/h1-41H
• InChIKey: ZJCMIJBVUSHGSA-UHFFFAOYSA-N
• XLogP: 19.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.25
LogP ≤ 5	19.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 166002565) is 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc(-c5ccc6oc7cccc(-c8nc(-c9cccc%10sc%11ccccc%11c9%10)nc(-c9cccc%10sc%11ccccc%11c9%10)n8)c7c6c5)cc4)cc32)cc1.

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

The InChIKey is ZJCMIJBVUSHGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H41N3OS2/c1-3-16-46(17-4-1)70(47-18-5-2-6-19-47)56-26-10-7-20-48(56)49-38-36-45(41-57(49)70)43-34-32-42(33-35-43)44-37-39-58-55(40-44)64-52(23-13-27-59(64)74-58)67-71-68(53-24-14-30-62-65(53)50-21-8-11-28-60(50)75-62)73-69(72-67)54-25-15-31-63-66(54)51-22-9-12-29-61(51)76-63/h1-41H.

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

2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 1004.25 g/mol, XLogP of 19.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzothiophen-1-yl)-6-[8-[4-(9,9-diphenylfluoren-2-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 166002565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).