2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine

C49H29N3OS2 — CID 170130692

About 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine

2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 170130692) has the molecular formula C49H29N3OS2 and a molecular weight of 739.93 g/mol. Its IUPAC name is 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 170130692
• Molecular Formula: C49H29N3OS2
• Molecular Weight: 739.93 g/mol
• Exact Mass: 739.18
• IUPAC Name: 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: C1=CC2C=CC(c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5oc6c(-c7cccc8sc9ccccc9c78)cccc6c45)n3)=CC2C=C1
• InChI: InChI=1S/C49H29N3OS2/c1-2-12-29-27-30(26-25-28(29)11-1)47-50-48(52-49(51-47)38-20-8-17-34-31-13-3-5-22-40(31)55-46(34)38)37-19-9-21-39-43(37)36-18-7-16-33(45(36)53-39)32-15-10-24-42-44(32)35-14-4-6-23-41(35)54-42/h1-29H
• InChIKey: DQLIHNADHBPZDS-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 51.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.93
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine (CID 170130692) is 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine is C1=CC2C=CC(c3nc(-c4cccc5c4sc4ccccc45)nc(-c4cccc5oc6c(-c7cccc8sc9ccccc9c78)cccc6c45)n3)=CC2C=C1.

What is the InChIKey of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is DQLIHNADHBPZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3OS2/c1-2-12-29-27-30(26-25-28(29)11-1)47-50-48(52-49(51-47)38-20-8-17-34-31-13-3-5-22-40(31)55-46(34)38)37-19-9-21-39-43(37)36-18-7-16-33(45(36)53-39)32-15-10-24-42-44(32)35-14-4-6-23-41(35)54-42/h1-29H.

What are the key properties of 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine?

2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 739.93 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4a,8a-dihydronaphthalen-2-yl)-4-dibenzothiophen-4-yl-6-(6-dibenzothiophen-1-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 170130692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).