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

C69H40N4O2S — CID 168768428

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

3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 168768428) has the molecular formula C69H40N4O2S and a molecular weight of 989.17 g/mol. Its IUPAC name is 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole
• PubChem CID: 168768428
• Molecular Formula: C69H40N4O2S
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.29
• IUPAC Name: 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc4sc5c(-c6cccc7c6oc6ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc67)cccc5c34)n2)cc1
• InChI: InChI=1S/C69H40N4O2S/c1-3-15-42(16-4-1)67-70-68(43-33-31-41(32-34-43)47-21-11-22-50-49-20-8-10-29-60(49)74-64(47)50)72-69(71-67)55-27-14-30-62-63(55)54-26-13-25-53(66(54)76-62)51-23-12-24-52-57-40-45(36-38-61(57)75-65(51)52)44-35-37-59-56(39-44)48-19-7-9-28-58(48)73(59)46-17-5-2-6-18-46/h1-40H
• InChIKey: LXVIOUQUDNBLDK-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole (CID 168768428) is 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole.

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

The canonical SMILES for 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc4sc5c(-c6cccc7c6oc6ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc67)cccc5c34)n2)cc1.

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

The InChIKey is LXVIOUQUDNBLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H40N4O2S/c1-3-15-42(16-4-1)67-70-68(43-33-31-41(32-34-43)47-21-11-22-50-49-20-8-10-29-60(49)74-64(47)50)72-69(71-67)55-27-14-30-62-63(55)54-26-13-25-53(66(54)76-62)51-23-12-24-52-57-40-45(36-38-61(57)75-65(51)52)44-35-37-59-56(39-44)48-19-7-9-28-58(48)73(59)46-17-5-2-6-18-46/h1-40H.

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

3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 989.17 g/mol, XLogP of 19.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[9-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 168768428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).