2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine

C104H56N6O2S2 — CID 137393045

About 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine

2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine (PubChem CID 137393045) has the molecular formula C104H56N6O2S2 and a molecular weight of 1485.77 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine
• PubChem CID: 137393045
• Molecular Formula: C104H56N6O2S2
• Molecular Weight: 1485.77 g/mol
• Exact Mass: 1484.39
• IUPAC Name: 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine
• SMILES: c1cc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc(-c2cc3c4ccccc4c4cc(-c5cccc6c5sc5cccc(-c7nc(-c8cc9c%10ccccc%10c%10ccccc%10c9c9ccccc89)nc(-c8cccc9sc%10ccccc%10c89)n7)c56)ccc4c3c3ccccc23)c1
• InChI: InChI=1S/C104H56N6O2S2/c1-3-28-64-61(25-1)62-26-5-8-32-68(62)92-70-34-10-7-31-67(70)84(56-83(64)92)104-109-102(78-42-21-49-90-96(78)74-37-13-16-48-89(74)113-90)108-103(110-104)79-43-22-50-91-97(79)75-39-18-38-60(98(75)114-91)58-51-52-71-81(54-58)63-27-2-4-29-65(63)82-55-80(66-30-6-9-33-69(66)93(71)82)57-23-17-24-59(53-57)99-105-100(76-40-19-46-87-94(76)72-35-11-14-44-85(72)111-87)107-101(106-99)77-41-20-47-88-95(77)73-36-12-15-45-86(73)112-88/h1-56H
• InChIKey: TXKYKOLNXANGAH-UHFFFAOYSA-N
• XLogP: 29.15
• TPSA: 103.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1485.77
LogP ≤ 5	29.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine (CID 137393045) is 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine is c1cc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)cc(-c2cc3c4ccccc4c4cc(-c5cccc6c5sc5cccc(-c7nc(-c8cc9c%10ccccc%10c%10ccccc%10c9c9ccccc89)nc(-c8cccc9sc%10ccccc%10c89)n7)c56)ccc4c3c3ccccc23)c1.

What is the InChIKey of 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine?

The InChIKey is TXKYKOLNXANGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H56N6O2S2/c1-3-28-64-61(25-1)62-26-5-8-32-68(62)92-70-34-10-7-31-67(70)84(56-83(64)92)104-109-102(78-42-21-49-90-96(78)74-37-13-16-48-89(74)113-90)108-103(110-104)79-43-22-50-91-97(79)75-39-18-38-60(98(75)114-91)58-51-52-71-81(54-58)63-27-2-4-29-65(63)82-55-80(66-30-6-9-33-69(66)93(71)82)57-23-17-24-59(53-57)99-105-100(76-40-19-46-87-94(76)72-35-11-14-44-85(72)111-87)107-101(106-99)77-41-20-47-88-95(77)73-36-12-15-45-86(73)112-88/h1-56H.

What are the key properties of 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine?

2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine has a molecular weight of 1485.77 g/mol, XLogP of 29.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzofuran-1-yl)-6-[3-[10-[9-[4-dibenzothiophen-1-yl-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 137393045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).