2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine

C53H29N3OS2 — CID 176775578

About 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine

2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine (PubChem CID 176775578) has the molecular formula C53H29N3OS2 and a molecular weight of 806.08 g/mol. Its IUPAC name is 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
• PubChem CID: 176775578
• Molecular Formula: C53H29N3OS2
• Molecular Weight: 806.08 g/mol
• Exact Mass: 805.29
• IUPAC Name: 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(sc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c(-c4nc(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)nc(-c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)n4)c32)c1[2H]
• InChI: InChI=1S/C53H29N3OS2/c1-3-14-35-32(12-1)28-40(47-38-17-6-9-22-44(38)58-49(35)47)52-54-51(31-26-24-30(25-27-31)34-19-11-21-43-46(34)37-16-5-8-20-42(37)57-43)55-53(56-52)41-29-33-13-2-4-15-36(33)50-48(41)39-18-7-10-23-45(39)59-50/h1-29H/i1D,2D,3D,4D,6D,7D,9D,10D,12D,13D,14D,15D,17D,18D,22D,23D,28D,29D
• InChIKey: UNFTZHGONVBXLF-JYUVSRLNSA-N
• XLogP: 15.48
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.08
LogP ≤ 5	15.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?

The IUPAC name of 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine (CID 176775578) is 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?

The canonical SMILES for 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(sc3c4c([2H])c([2H])c([2H])c([2H])c4c([2H])c(-c4nc(-c5ccc(-c6cccc7oc8ccccc8c67)cc5)nc(-c5c([2H])c6c([2H])c([2H])c([2H])c([2H])c6c6sc7c([2H])c([2H])c([2H])c([2H])c7c56)n4)c32)c1[2H].

What is the InChIKey of 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?

The InChIKey is UNFTZHGONVBXLF-JYUVSRLNSA-N. The full InChI is InChI=1S/C53H29N3OS2/c1-3-14-35-32(12-1)28-40(47-38-17-6-9-22-44(38)58-49(35)47)52-54-51(31-26-24-30(25-27-31)34-19-11-21-43-46(34)37-16-5-8-20-42(37)57-43)55-53(56-52)41-29-33-13-2-4-15-36(33)50-48(41)39-18-7-10-23-45(39)59-50/h1-29H/i1D,2D,3D,4D,6D,7D,9D,10D,12D,13D,14D,15D,17D,18D,22D,23D,28D,29D.

What are the key properties of 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine?

2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine has a molecular weight of 806.08 g/mol, XLogP of 15.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzofuran-1-ylphenyl)-4,6-bis(1,2,3,4,5,7,8,9,10-nonadeuterionaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine is sourced from PubChem (CID 176775578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).