11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C151H90N12S4 — CID 158507207

About 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 158507207) has the molecular formula C151H90N12S4 and a molecular weight of 2200.73 g/mol. Its IUPAC name is 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 158507207
• Molecular Formula: C151H90N12S4
• Molecular Weight: 2200.73 g/mol
• Exact Mass: 2198.63
• IUPAC Name: 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5nc6ccc7ccccc7c6c6sc7ccccc7c56)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4nc5ccc6ccccc6c5c5sc6ccccc6c45)cc3)n2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccc6ccccc6c5c5sc6ccccc6c45)c3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C52H31N5S.C52H30N4S2.C47H29N3S/c1-2-15-33(16-3-1)50-54-51(56-52(55-50)36-19-13-20-37(31-36)57-43-25-9-6-22-39(43)40-23-7-10-26-44(40)57)35-18-12-17-34(30-35)48-47-41-24-8-11-27-45(41)58-49(47)46-38-21-5-4-14-32(38)28-29-42(46)53-48;1-2-12-34(13-3-1)50-54-51(35-25-21-32(22-26-35)38-17-10-18-40-39-15-6-8-19-43(39)57-48(38)40)56-52(55-50)36-27-23-33(24-28-36)47-46-41-16-7-9-20-44(41)58-49(46)45-37-14-5-4-11-31(37)29-30-42(45)53-47;1-3-11-30(12-4-1)31-19-25-36(26-20-31)47-49-40(33-14-5-2-6-15-33)29-41(50-47)34-21-23-35(24-22-34)45-44-38-17-9-10-18-42(38)51-46(44)43-37-16-8-7-13-32(37)27-28-39(43)48-45/h1-31H;1-30H;1-29H
• InChIKey: HKPIWGOUNVGVCQ-UHFFFAOYSA-N
• XLogP: 41.23
• TPSA: 146.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2200.73
LogP ≤ 5	41.23
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-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 158507207) is 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc(-c5nc6ccc7ccccc7c6c6sc7ccccc7c56)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)nc(-c3ccc(-c4nc5ccc6ccccc6c5c5sc6ccccc6c45)cc3)n2)cc1.c1ccc(-c2nc(-c3cccc(-c4nc5ccc6ccccc6c5c5sc6ccccc6c45)c3)nc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1.

What is the InChIKey of 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is HKPIWGOUNVGVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5S.C52H30N4S2.C47H29N3S/c1-2-15-33(16-3-1)50-54-51(56-52(55-50)36-19-13-20-37(31-36)57-43-25-9-6-22-39(43)40-23-7-10-26-44(40)57)35-18-12-17-34(30-35)48-47-41-24-8-11-27-45(41)58-49(47)46-38-21-5-4-14-32(38)28-29-42(46)53-48;1-2-12-34(13-3-1)50-54-51(35-25-21-32(22-26-35)38-17-10-18-40-39-15-6-8-19-43(39)57-48(38)40)56-52(55-50)36-27-23-33(24-28-36)47-46-41-16-7-9-20-44(41)58-49(46)45-37-14-5-4-11-31(37)29-30-42(45)53-47;1-3-11-30(12-4-1)31-19-25-36(26-20-31)47-49-40(33-14-5-2-6-15-33)29-41(50-47)34-21-23-35(24-22-34)45-44-38-17-9-10-18-42(38)51-46(44)43-37-16-8-7-13-32(37)27-28-39(43)48-45/h1-31H;1-30H;1-29H.

What are the key properties of 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 2200.73 g/mol, XLogP of 41.23, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[4-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;11-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 158507207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).