2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C63H39N3OS — CID 177107351

About 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177107351) has the molecular formula C63H39N3OS and a molecular weight of 892.13 g/mol. Its IUPAC name is 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177107351
• Molecular Formula: C63H39N3OS
• Molecular Weight: 892.13 g/mol
• Exact Mass: 891.32
• IUPAC Name: 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6oc7cc(-c8ccccc8)ccc7c6c5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C63H39N3OS/c1-5-14-40(15-6-1)44-24-26-45(27-25-44)61-64-62(47-30-33-56-55(37-47)53-31-28-46(38-57(53)67-56)41-16-7-2-8-17-41)66-63(65-61)48-29-32-54-59(39-48)68-58-23-13-22-52(60(54)58)51-35-49(42-18-9-3-10-19-42)34-50(36-51)43-20-11-4-12-21-43/h1-39H/i13D,22D,23D,29D,32D,39D
• InChIKey: QAAVWPUFNARICT-ZJBDIDBJSA-N
• XLogP: 17.47
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.13
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 177107351) is 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c2c(sc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6oc7cc(-c8ccccc8)ccc7c6c5)n4)c([2H])c([2H])c32)c1[2H].

What is the InChIKey of 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is QAAVWPUFNARICT-ZJBDIDBJSA-N. The full InChI is InChI=1S/C63H39N3OS/c1-5-14-40(15-6-1)44-24-26-45(27-25-44)61-64-62(47-30-33-56-55(37-47)53-31-28-46(38-57(53)67-56)41-16-7-2-8-17-41)66-63(65-61)48-29-32-54-59(39-48)68-58-23-13-22-52(60(54)58)51-35-49(42-18-9-3-10-19-42)34-50(36-51)43-20-11-4-12-21-43/h1-39H/i13D,22D,23D,29D,32D,39D.

What are the key properties of 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 892.13 g/mol, XLogP of 17.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,2,4,6,7,8-hexadeuterio-9-(3,5-diphenylphenyl)dibenzothiophen-3-yl]-4-(7-phenyldibenzofuran-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177107351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).