5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

C45H26N4OS — CID 164932849

About 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole

5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 164932849) has the molecular formula C45H26N4OS and a molecular weight of 676.83 g/mol. Its IUPAC name is 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 164932849
• Molecular Formula: C45H26N4OS
• Molecular Weight: 676.83 g/mol
• Exact Mass: 676.22
• IUPAC Name: 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)34-23-22-29(26-38(34)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-35-19-9-7-17-33(35)41-36(49)25-24-32-31-16-8-10-21-39(31)51-42(32)41/h1-26H/i11D,18D,20D,22D,23D,26D
• InChIKey: ZUZUBGWJCKJIJT-IHFVCQMWSA-N
• XLogP: 12.24
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.83
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole (CID 164932849) is 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c(-c4nc(-c5ccccc5)nc(-n5c6ccccc6c6c7sc8ccccc8c7ccc65)n4)c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is ZUZUBGWJCKJIJT-IHFVCQMWSA-N. The full InChI is InChI=1S/C45H26N4OS/c1-3-12-27(13-4-1)30-18-11-20-37-40(30)34-23-22-29(26-38(34)50-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-35-19-9-7-17-33(35)41-36(49)25-24-32-31-16-8-10-21-39(31)51-42(32)41/h1-26H/i11D,18D,20D,22D,23D,26D.

What are the key properties of 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole?

5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 676.83 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 164932849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).