2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine

C96H52N6O3S3 — CID 167007984

About 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine

2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 167007984) has the molecular formula C96H52N6O3S3 and a molecular weight of 1433.71 g/mol. Its IUPAC name is 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 167007984
• Molecular Formula: C96H52N6O3S3
• Molecular Weight: 1433.71 g/mol
• Exact Mass: 1432.33
• IUPAC Name: 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1cccc(-c2ccc(-c3nc(C4=C(c5cccc6c5oc5ccc(-c7ccc8c(c7)sc7cccc(-c9cccc%10oc%11cccc(-c%12nc(-c%13ccccc%13)nc(-c%13ccc%14c(c%13)sc%13ccccc%13%14)n%12)c%11c9%10)c78)cc56)C=CC5Oc6ccccc6C45)nc(-c4cccc5sc6ccccc6c45)n3)cc2)c#1
• InChI: InChI=1S/C96H52N6O3S3/c1-3-18-53(19-4-1)54-38-40-56(41-39-54)92-99-94(70-30-17-37-81-85(70)68-24-9-12-35-79(68)106-81)102-96(101-92)89-64(47-49-77-87(89)67-23-7-10-31-73(67)103-77)65-27-13-28-66-72-50-57(44-48-74(72)105-90(65)66)58-42-46-69-83(51-58)108-80-36-16-26-62(84(69)80)63-25-14-32-75-86(63)88-71(29-15-33-76(88)104-75)95-98-91(55-20-5-2-6-21-55)97-93(100-95)59-43-45-61-60-22-8-11-34-78(60)107-82(61)52-59/h1-3,5-18,20-52,77,87H
• InChIKey: PIKHIQVEQDOIIM-UHFFFAOYSA-N
• XLogP: 25.92
• TPSA: 112.85 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1433.71
LogP ≤ 5	25.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine (CID 167007984) is 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine is c1cccc(-c2ccc(-c3nc(C4=C(c5cccc6c5oc5ccc(-c7ccc8c(c7)sc7cccc(-c9cccc%10oc%11cccc(-c%12nc(-c%13ccccc%13)nc(-c%13ccc%14c(c%13)sc%13ccccc%13%14)n%12)c%11c9%10)c78)cc56)C=CC5Oc6ccccc6C45)nc(-c4cccc5sc6ccccc6c45)n3)cc2)c#1.

What is the InChIKey of 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is PIKHIQVEQDOIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H52N6O3S3/c1-3-18-53(19-4-1)54-38-40-56(41-39-54)92-99-94(70-30-17-37-81-85(70)68-24-9-12-35-79(68)106-81)102-96(101-92)89-64(47-49-77-87(89)67-23-7-10-31-73(67)103-77)65-27-13-28-66-72-50-57(44-48-74(72)105-90(65)66)58-42-46-69-83(51-58)108-80-36-16-26-62(84(69)80)63-25-14-32-75-86(63)88-71(29-15-33-76(88)104-75)95-98-91(55-20-5-2-6-21-55)97-93(100-95)59-43-45-61-60-22-8-11-34-78(60)107-82(61)52-59/h1-3,5-18,20-52,77,87H.

What are the key properties of 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine?

2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 1433.71 g/mol, XLogP of 25.92, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexa-1,3-dien-5-yn-1-ylphenyl)-4-dibenzothiophen-1-yl-6-[2-[8-[9-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzothiophen-3-yl]dibenzofuran-4-yl]-4a,9b-dihydrodibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 167007984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).