11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C151H90N12OS3 — CID 157124687

About 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 157124687) has the molecular formula C151H90N12OS3 and a molecular weight of 2184.66 g/mol. Its IUPAC name is 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 157124687
• Molecular Formula: C151H90N12OS3
• Molecular Weight: 2184.66 g/mol
• Exact Mass: 2182.65
• IUPAC Name: 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6sc7ccccc7c56)cc4)cc3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C53H31N3OS.C52H31N5S.C46H28N4S/c1-2-13-33(14-3-1)44-31-45(37-16-10-15-36(30-37)39-20-11-21-41-40-18-6-8-22-46(40)57-51(39)41)55-53(54-44)35-26-24-34(25-27-35)49-48-42-19-7-9-23-47(42)58-52(48)43-29-28-32-12-4-5-17-38(32)50(43)56-49;1-2-14-33(15-3-1)50-54-51(34-25-28-37(29-26-34)57-43-22-9-6-19-39(43)40-20-7-10-23-44(40)57)56-52(55-50)36-17-12-16-35(31-36)47-46-41-21-8-11-24-45(41)58-49(46)42-30-27-32-13-4-5-18-38(32)48(42)53-47;1-2-10-35-32(9-1)23-24-37-45(35)50-44(43-36-11-3-4-14-42(36)51-46(37)43)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39/h2*1-31H;1-28H
• InChIKey: AIJIWXUMKPAFCV-UHFFFAOYSA-N
• XLogP: 40.76
• TPSA: 159.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2184.66
LogP ≤ 5	40.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 157124687) is 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c7ccccc7ccc6c6sc7ccccc7c56)cc4)cc3)cc(-c3ccccn3)n2)nc1.c1ccc(-c2cc(-c3cccc(-c4cccc5c4oc4ccccc45)c3)nc(-c3ccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc(-c3cccc(-c4nc5c6ccccc6ccc5c5sc6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is AIJIWXUMKPAFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3OS.C52H31N5S.C46H28N4S/c1-2-13-33(14-3-1)44-31-45(37-16-10-15-36(30-37)39-20-11-21-41-40-18-6-8-22-46(40)57-51(39)41)55-53(54-44)35-26-24-34(25-27-35)49-48-42-19-7-9-23-47(42)58-52(48)43-29-28-32-12-4-5-17-38(32)50(43)56-49;1-2-14-33(15-3-1)50-54-51(34-25-28-37(29-26-34)57-43-22-9-6-19-39(43)40-20-7-10-23-44(40)57)56-52(55-50)36-17-12-16-35(31-36)47-46-41-21-8-11-24-45(41)58-49(46)42-30-27-32-13-4-5-18-38(32)48(42)53-47;1-2-10-35-32(9-1)23-24-37-45(35)50-44(43-36-11-3-4-14-42(36)51-46(37)43)33-21-19-30(20-22-33)29-15-17-31(18-16-29)34-27-40(38-12-5-7-25-47-38)49-41(28-34)39-13-6-8-26-48-39/h2*1-31H;1-28H.

What are the key properties of 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 2184.66 g/mol, XLogP of 40.76, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-(4-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(3-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 157124687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).