6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole

C51H34N4OS — CID 163661244

About 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole

6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole (PubChem CID 163661244) has the molecular formula C51H34N4OS and a molecular weight of 750.93 g/mol. Its IUPAC name is 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole.

Molecular Properties

• Compound Name: 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
• PubChem CID: 163661244
• Molecular Formula: C51H34N4OS
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.25
• IUPAC Name: 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
• SMILES: C1=CC2c3cc(C4=CC=C5Oc6ccccc6C5C4)ccc3N(c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c(c3)sc3ccccc34)C2C=C1
• InChI: InChI=1S/C51H34N4OS/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)41-29-35(30-47-48(41)38-19-9-12-22-46(38)57-47)55-42-20-10-7-17-36(42)39-27-33(23-25-43(39)55)34-24-26-45-40(28-34)37-18-8-11-21-44(37)56-45/h1-27,29-30,36,40,42H,28H2
• InChIKey: IUOLIAZBHXKGQF-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 51.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.93
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole?

The IUPAC name of 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole (CID 163661244) is 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole.

What is the SMILES notation for 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole?

The canonical SMILES for 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole is C1=CC2c3cc(C4=CC=C5Oc6ccccc6C5C4)ccc3N(c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4c(c3)sc3ccccc34)C2C=C1.

What is the InChIKey of 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole?

The InChIKey is IUOLIAZBHXKGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4OS/c1-3-13-31(14-4-1)49-52-50(32-15-5-2-6-16-32)54-51(53-49)41-29-35(30-47-48(41)38-19-9-12-22-46(38)57-47)55-42-20-10-7-17-36(42)39-27-33(23-25-43(39)55)34-24-26-45-40(28-34)37-18-8-11-21-44(37)56-45/h1-27,29-30,36,40,42H,28H2.

What are the key properties of 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole?

6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole has a molecular weight of 750.93 g/mol, XLogP of 12.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,9b-dihydrodibenzofuran-2-yl)-9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole is sourced from PubChem (CID 163661244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).