12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C178H104N16O2S2 — CID 158230840

About 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 158230840) has the molecular formula C178H104N16O2S2 and a molecular weight of 2563.03 g/mol. Its IUPAC name is 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 158230840
• Molecular Formula: C178H104N16O2S2
• Molecular Weight: 2563.03 g/mol
• Exact Mass: 2560.80
• IUPAC Name: 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc(-c2ccccc2-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cc3ccccc3c3ccccc23)nc(-c2cccc3c2oc2ccccc23)n1
• InChI: InChI=1S/C49H28N4O.C47H28N4O.2C41H24N4S/c1-4-17-33-29(12-1)26-27-38-37-21-9-14-30-15-10-24-42(44(30)37)53(45(33)38)49-51-47(40-23-11-22-39-36-20-7-8-25-43(36)54-46(39)40)50-48(52-49)41-28-31-13-2-3-16-32(31)34-18-5-6-19-35(34)41;1-2-12-29(13-3-1)33-17-6-7-20-39(33)46-48-45(32-25-26-36-35-19-8-9-23-41(35)52-42(36)28-32)49-47(50-46)51-40-22-11-16-31-15-10-21-37(43(31)40)38-27-24-30-14-4-5-18-34(30)44(38)51;1-2-12-27(13-3-1)39-42-40(32-19-10-22-35-37(32)31-17-6-7-21-34(31)46-35)44-41(43-39)45-33-20-9-15-26-14-8-18-29(36(26)33)30-24-23-25-11-4-5-16-28(25)38(30)45;1-2-11-27(12-3-1)39-42-40(28-21-23-36-33(24-28)30-16-6-7-19-35(30)46-36)44-41(43-39)45-34-18-9-14-26-13-8-17-31(37(26)34)32-22-20-25-10-4-5-15-29(25)38(32)45/h1-28H;1-28H;2*1-24H
• InChIKey: GEJCYMJVFDKGNN-UHFFFAOYSA-N
• XLogP: 48.36
• TPSA: 193.92 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2563.03
LogP ≤ 5	48.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 158230840) is 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc(-c2ccccc2-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cc3ccccc3c3ccccc23)nc(-c2cccc3c2oc2ccccc23)n1.

What is the InChIKey of 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is GEJCYMJVFDKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O.C47H28N4O.2C41H24N4S/c1-4-17-33-29(12-1)26-27-38-37-21-9-14-30-15-10-24-42(44(30)37)53(45(33)38)49-51-47(40-23-11-22-39-36-20-7-8-25-43(36)54-46(39)40)50-48(52-49)41-28-31-13-2-3-16-32(31)34-18-5-6-19-35(34)41;1-2-12-29(13-3-1)33-17-6-7-20-39(33)46-48-45(32-25-26-36-35-19-8-9-23-41(35)52-42(36)28-32)49-47(50-46)51-40-22-11-16-31-15-10-21-37(43(31)40)38-27-24-30-14-4-5-18-34(30)44(38)51;1-2-12-27(13-3-1)39-42-40(32-19-10-22-35-37(32)31-17-6-7-21-34(31)46-35)44-41(43-39)45-33-20-9-15-26-14-8-18-29(36(26)33)30-24-23-25-11-4-5-16-28(25)38(30)45;1-2-11-27(12-3-1)39-42-40(28-21-23-36-33(24-28)30-16-6-7-19-35(30)46-36)44-41(43-39)45-34-18-9-14-26-13-8-17-31(37(26)34)32-22-20-25-10-4-5-15-29(25)38(32)45/h1-28H;1-28H;2*1-24H.

What are the key properties of 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 2563.03 g/mol, XLogP of 48.36, 13 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzofuran-4-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-dibenzofuran-3-yl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 158230840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).