3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole

C69H38N4OS3 — CID 168768197

About 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole

3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole (PubChem CID 168768197) has the molecular formula C69H38N4OS3 and a molecular weight of 1035.29 g/mol. Its IUPAC name is 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole
• PubChem CID: 168768197
• Molecular Formula: C69H38N4OS3
• Molecular Weight: 1035.29 g/mol
• Exact Mass: 1034.22
• IUPAC Name: 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6oc7cccc(-c8nc(-c9ccc%10c(c9)sc9ccccc9%10)nc(-c9ccc%10c(c9)sc9ccccc9%10)n8)c7c6c5)cc5c4sc4ccccc45)ccc32)cc1
• InChI: InChI=1S/C69H38N4OS3/c1-2-13-44(14-3-1)73-56-20-8-4-15-45(56)53-34-40(27-31-57(53)73)52-35-43(36-54-48-18-7-11-24-62(48)77-66(52)54)39-28-32-58-55(33-39)65-51(19-12-21-59(65)74-58)69-71-67(41-25-29-49-46-16-5-9-22-60(46)75-63(49)37-41)70-68(72-69)42-26-30-50-47-17-6-10-23-61(47)76-64(50)38-42/h1-38H
• InChIKey: PZTLLQBPJVKVPJ-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 56.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1035.29
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole (CID 168768197) is 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4cc(-c5ccc6oc7cccc(-c8nc(-c9ccc%10c(c9)sc9ccccc9%10)nc(-c9ccc%10c(c9)sc9ccccc9%10)n8)c7c6c5)cc5c4sc4ccccc45)ccc32)cc1.

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

The InChIKey is PZTLLQBPJVKVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H38N4OS3/c1-2-13-44(14-3-1)73-56-20-8-4-15-45(56)53-34-40(27-31-57(53)73)52-35-43(36-54-48-18-7-11-24-62(48)77-66(52)54)39-28-32-58-55(33-39)65-51(19-12-21-59(65)74-58)69-71-67(41-25-29-49-46-16-5-9-22-60(46)75-63(49)37-41)70-68(72-69)42-26-30-50-47-17-6-10-23-61(47)76-64(50)38-42/h1-38H.

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

3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole has a molecular weight of 1035.29 g/mol, XLogP of 20.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[9-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]dibenzothiophen-4-yl]-9-phenylcarbazole is sourced from PubChem (CID 168768197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).