2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine

C110H66N6S2 — CID 158035898

About 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine

2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 158035898) has the molecular formula C110H66N6S2 and a molecular weight of 1535.91 g/mol. Its IUPAC name is 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 158035898
• Molecular Formula: C110H66N6S2
• Molecular Weight: 1535.91 g/mol
• Exact Mass: 1534.48
• IUPAC Name: 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/2C55H33N3S/c1-2-13-36(14-3-1)53-56-54(37-29-25-34(26-30-37)39-22-12-23-47-44-19-10-11-24-50(44)59-52(39)47)58-55(57-53)38-31-27-35(28-32-38)48-33-49-42-17-5-4-15-40(42)41-16-6-8-20-45(41)51(49)46-21-9-7-18-43(46)48;1-2-12-36(13-3-1)53-56-54(37-26-22-34(23-27-37)39-30-31-51-48(32-39)44-18-10-11-21-50(44)59-51)58-55(57-53)38-28-24-35(25-29-38)47-33-49-42-16-5-4-14-40(42)41-15-6-8-19-45(41)52(49)46-20-9-7-17-43(46)47/h2*1-33H
• InChIKey: FHSWRAPYXIGBQC-UHFFFAOYSA-N
• XLogP: 30.37
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1535.91
LogP ≤ 5	30.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine (CID 158035898) is 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)nc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is FHSWRAPYXIGBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C55H33N3S/c1-2-13-36(14-3-1)53-56-54(37-29-25-34(26-30-37)39-22-12-23-47-44-19-10-11-24-50(44)59-52(39)47)58-55(57-53)38-31-27-35(28-32-38)48-33-49-42-17-5-4-15-40(42)41-16-6-8-20-45(41)51(49)46-21-9-7-18-43(46)48;1-2-12-36(13-3-1)53-56-54(37-26-22-34(23-27-37)39-30-31-51-48(32-39)44-18-10-11-21-50(44)59-51)58-55(57-53)38-28-24-35(25-29-38)47-33-49-42-16-5-4-14-40(42)41-15-6-8-19-45(41)52(49)46-20-9-7-17-43(46)47/h2*1-33H.

What are the key properties of 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine?

2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 1535.91 g/mol, XLogP of 30.37, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzothiophen-2-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine;2-(4-dibenzothiophen-4-ylphenyl)-4-[4-(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)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 158035898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).