3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

C138H84N12S3 — CID 158340663

About 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine

3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 158340663) has the molecular formula C138H84N12S3 and a molecular weight of 2006.47 g/mol. Its IUPAC name is 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 158340663
• Molecular Formula: C138H84N12S3
• Molecular Weight: 2006.47 g/mol
• Exact Mass: 2004.61
• IUPAC Name: 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)cc1.N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1.[C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1sc1c(-c3ccccc3)cc(-c3ccccc3)cc12
• InChI: InChI=1S/3C46H28N4S/c1-47-40-25-15-14-24-35(40)36-26-27-37(46-49-44(32-20-10-4-11-21-32)48-45(50-46)33-22-12-5-13-23-33)41-39-29-34(30-16-6-2-7-17-30)28-38(42(39)51-43(36)41)31-18-8-3-9-19-31;47-29-30-14-13-23-35(26-30)37-24-25-38(46-49-44(33-19-9-3-10-20-33)48-45(50-46)34-21-11-4-12-22-34)41-40-28-36(31-15-5-1-6-16-31)27-39(42(40)51-43(37)41)32-17-7-2-8-18-32;47-29-30-21-23-33(24-22-30)37-25-26-38(46-49-44(34-17-9-3-10-18-34)48-45(50-46)35-19-11-4-12-20-35)41-40-28-36(31-13-5-1-6-14-31)27-39(42(40)51-43(37)41)32-15-7-2-8-16-32/h2-29H;2*1-28H
• InChIKey: GRCVYUHEKVLNFZ-UHFFFAOYSA-N
• XLogP: 37.02
• TPSA: 167.95 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.47
LogP ≤ 5	37.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine (CID 158340663) is 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is N#Cc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)cc1.N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3c2sc2c(-c4ccccc4)cc(-c4ccccc4)cc23)c1.[C-]#[N+]c1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c1sc1c(-c3ccccc3)cc(-c3ccccc3)cc12.

What is the InChIKey of 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is GRCVYUHEKVLNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C46H28N4S/c1-47-40-25-15-14-24-35(40)36-26-27-37(46-49-44(32-20-10-4-11-21-32)48-45(50-46)33-22-12-5-13-23-33)41-39-29-34(30-16-6-2-7-17-30)28-38(42(39)51-43(36)41)31-18-8-3-9-19-31;47-29-30-14-13-23-35(26-30)37-24-25-38(46-49-44(33-19-9-3-10-20-33)48-45(50-46)34-21-11-4-12-22-34)41-40-28-36(31-15-5-1-6-16-31)27-39(42(40)51-43(37)41)32-17-7-2-8-18-32;47-29-30-21-23-33(24-22-30)37-25-26-38(46-49-44(34-17-9-3-10-18-34)48-45(50-46)35-19-11-4-12-20-35)41-40-28-36(31-13-5-1-6-14-31)27-39(42(40)51-43(37)41)32-15-7-2-8-16-32/h2-29H;2*1-28H.

What are the key properties of 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine?

3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 2006.47 g/mol, XLogP of 37.02, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,8-diphenyldibenzothiophen-4-yl]benzonitrile;2-[4-(2-isocyanophenyl)-6,8-diphenyldibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 158340663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).