2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C175H108F4N22S8 — CID 158431355

About 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 158431355) has the molecular formula C175H108F4N22S8 and a molecular weight of 2851.47 g/mol. Its IUPAC name is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 158431355
• Molecular Formula: C175H108F4N22S8
• Molecular Weight: 2851.47 g/mol
• Exact Mass: 2848.68
• IUPAC Name: 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C=C/C(=C\C=C\F)C1NC(C2=CC=C3c4c(cccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)SC3C2)=Nc2c1sc1ccccc21.FC(F)(F)C1=CCC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C=C1.N#CC1=CC=CC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C1.N#CC1C=CC=CC1c1nc(-c2ccc3c(c2)sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12
• InChI: InChI=1S/C44H26F3N5S2.2C44H26N6S2.C43H30FN5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)54-39)49-42(48-37)28-20-23-30-35(24-28)53-34-17-9-15-32(36(30)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27;45-25-26-11-9-16-29(23-26)38-40-39(32-17-7-8-19-34(32)52-40)47-43(46-38)30-21-22-31-36(24-30)51-35-20-10-18-33(37(31)35)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28;45-25-29-16-7-8-17-30(29)38-40-39(32-18-9-10-20-34(32)52-40)47-43(46-38)28-22-23-31-36(24-28)51-35-21-11-19-33(37(31)35)44-49-41(26-12-3-1-4-13-26)48-42(50-44)27-14-5-2-6-15-27;1-2-26(17-12-24-44)37-39-38(31-18-9-10-20-33(31)51-39)46-42(45-37)29-22-23-30-35(25-29)50-34-21-11-19-32(36(30)34)43-48-40(27-13-5-3-6-14-27)47-41(49-43)28-15-7-4-8-16-28/h1-18,20-25H,19H2;1-22,24,29H,23H2;1-24,29-30H;2-24,35,37H,1,25H2,(H,45,46)/b;;;24-12+,26-17+
• InChIKey: HBRRQVYDUPAREC-CQLZIFHBSA-N
• XLogP: 46.82
• TPSA: 303.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2851.47
LogP ≤ 5	46.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 158431355) is 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is C=C/C(=C\C=C\F)C1NC(C2=CC=C3c4c(cccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)SC3C2)=Nc2c1sc1ccccc21.FC(F)(F)C1=CCC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C=C1.N#CC1=CC=CC(c2nc(-c3ccc4c(c3)sc3cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c34)nc3c2sc2ccccc23)C1.N#CC1C=CC=CC1c1nc(-c2ccc3c(c2)sc2cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c23)nc2c1sc1ccccc12.

What is the InChIKey of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is HBRRQVYDUPAREC-CQLZIFHBSA-N. The full InChI is InChI=1S/C44H26F3N5S2.2C44H26N6S2.C43H30FN5S2/c45-44(46,47)29-21-18-25(19-22-29)37-39-38(31-14-7-8-16-33(31)54-39)49-42(48-37)28-20-23-30-35(24-28)53-34-17-9-15-32(36(30)34)43-51-40(26-10-3-1-4-11-26)50-41(52-43)27-12-5-2-6-13-27;45-25-26-11-9-16-29(23-26)38-40-39(32-17-7-8-19-34(32)52-40)47-43(46-38)30-21-22-31-36(24-30)51-35-20-10-18-33(37(31)35)44-49-41(27-12-3-1-4-13-27)48-42(50-44)28-14-5-2-6-15-28;45-25-29-16-7-8-17-30(29)38-40-39(32-18-9-10-20-34(32)52-40)47-43(46-38)28-22-23-31-36(24-28)51-35-21-11-19-33(37(31)35)44-49-41(26-12-3-1-4-13-26)48-42(50-44)27-14-5-2-6-15-27;1-2-26(17-12-24-44)37-39-38(31-18-9-10-20-33(31)51-39)46-42(45-37)29-22-23-30-35(25-29)50-34-21-11-19-32(36(30)34)43-48-40(27-13-5-3-6-14-27)47-41(49-43)28-15-7-4-8-16-28/h1-18,20-25H,19H2;1-22,24,29H,23H2;1-24,29-30H;2-24,35,37H,1,25H2,(H,45,46)/b;;;24-12+,26-17+.

What are the key properties of 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2851.47 g/mol, XLogP of 46.82, 22 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-4,4a-dihydrodibenzothiophen-3-yl]-4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine;5-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-1,3-diene-1-carbonitrile;6-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile;2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 158431355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).