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

C69H39N5O2S — CID 168768734

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

3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 168768734) has the molecular formula C69H39N5O2S and a molecular weight of 1002.17 g/mol. Its IUPAC name is 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
• PubChem CID: 168768734
• Molecular Formula: C69H39N5O2S
• Molecular Weight: 1002.17 g/mol
• Exact Mass: 1001.28
• IUPAC Name: 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7ccc8oc9cccc(-c%10nc(-c%11ccc%12c(c%11)sc%11ccccc%11%12)nc(-n%11c%12ccccc%12c%12ccccc%12%11)n%10)c9c8c7)c6c5c4)ccc32)cc1
• InChI: InChI=1S/C69H39N5O2S/c1-2-14-44(15-3-1)73-55-22-8-6-18-48(55)52-36-40(29-33-58(52)73)41-30-34-59-53(37-41)65-45(20-12-25-61(65)75-59)42-31-35-60-54(38-42)66-51(21-13-26-62(66)76-60)68-70-67(43-28-32-50-49-19-7-11-27-63(49)77-64(50)39-43)71-69(72-68)74-56-23-9-4-16-46(56)47-17-5-10-24-57(47)74/h1-39H
• InChIKey: MAHOGBGWMYJSEQ-UHFFFAOYSA-N
• XLogP: 18.90
• TPSA: 74.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.17
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole (CID 168768734) is 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7ccc8oc9cccc(-c%10nc(-c%11ccc%12c(c%11)sc%11ccccc%11%12)nc(-n%11c%12ccccc%12c%12ccccc%12%11)n%10)c9c8c7)c6c5c4)ccc32)cc1.

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

The InChIKey is MAHOGBGWMYJSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39N5O2S/c1-2-14-44(15-3-1)73-55-22-8-6-18-48(55)52-36-40(29-33-58(52)73)41-30-34-59-53(37-41)65-45(20-12-25-61(65)75-59)42-31-35-60-54(38-42)66-51(21-13-26-62(66)76-60)68-70-67(43-28-32-50-49-19-7-11-27-63(49)77-64(50)39-43)71-69(72-68)74-56-23-9-4-16-46(56)47-17-5-10-24-57(47)74/h1-39H.

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

3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 1002.17 g/mol, XLogP of 18.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[9-(4-carbazol-9-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 168768734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).