12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C207H121N15OS4 — CID 163567792

About 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163567792) has the molecular formula C207H121N15OS4 and a molecular weight of 2962.62 g/mol. Its IUPAC name is 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163567792
• Molecular Formula: C207H121N15OS4
• Molecular Weight: 2962.62 g/mol
• Exact Mass: 2959.88
• IUPAC Name: 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-n4c5ccccc5c5c6ccc7ccccc7c6ccc54)cc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1.c1ccc2cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cc(-n5c6ccc7ccccc7c6c6ccc7ccccc7c65)cc5c4sc4ccccc45)n3)ccc2c1
• InChI: InChI=1S/C57H32N4OS.C52H31N3S.C51H30N4S.C47H28N4S/c1-2-15-36-30-37(25-24-33(36)12-1)55-58-56(45-21-11-20-43-41-18-7-9-22-49(41)62-53(43)45)60-57(59-55)47-32-38(31-46-42-19-8-10-23-50(42)63-54(46)47)61-48-29-27-34-13-3-5-16-39(34)51(48)44-28-26-35-14-4-6-17-40(35)52(44)61;1-2-14-34(15-3-1)45-31-46(36-23-22-32-12-4-5-16-35(32)28-36)54-52(53-45)44-30-37(29-43-40-18-9-11-21-49(40)56-51(43)44)55-47-20-10-8-19-42(47)50-41-25-24-33-13-6-7-17-38(33)39(41)26-27-48(50)55;1-2-15-34(16-3-1)49-52-50(36-23-22-31-12-4-5-17-35(31)28-36)54-51(53-49)43-30-37(29-42-40-20-10-11-21-45(40)56-48(42)43)55-44-27-25-32-13-6-8-18-38(32)46(44)41-26-24-33-14-7-9-19-39(33)47(41)55;1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)39-28-33(27-38-36-21-11-12-22-41(36)52-44(38)39)51-40-26-24-29-13-7-9-19-34(29)42(40)37-25-23-30-14-8-10-20-35(30)43(37)51/h1-32H;1-31H;1-30H;1-28H
• InChIKey: FWRKQHDLIOMCPI-UHFFFAOYSA-N
• XLogP: 56.54
• TPSA: 174.65 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2962.62
LogP ≤ 5	56.54
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-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163567792) is 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc4ccccc4c3)nc(-c3cc(-n4c5ccccc5c5c6ccc7ccccc7c6ccc54)cc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccc6ccccc6c5c5ccc6ccccc6c54)cc4c3sc3ccccc34)n2)cc1.c1ccc2cc(-c3nc(-c4cccc5c4oc4ccccc45)nc(-c4cc(-n5c6ccc7ccccc7c6c6ccc7ccccc7c65)cc5c4sc4ccccc45)n3)ccc2c1.

What is the InChIKey of 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is FWRKQHDLIOMCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS.C52H31N3S.C51H30N4S.C47H28N4S/c1-2-15-36-30-37(25-24-33(36)12-1)55-58-56(45-21-11-20-43-41-18-7-9-22-49(41)62-53(43)45)60-57(59-55)47-32-38(31-46-42-19-8-10-23-50(42)63-54(46)47)61-48-29-27-34-13-3-5-16-39(34)51(48)44-28-26-35-14-4-6-17-40(35)52(44)61;1-2-14-34(15-3-1)45-31-46(36-23-22-32-12-4-5-16-35(32)28-36)54-52(53-45)44-30-37(29-43-40-18-9-11-21-49(40)56-51(43)44)55-47-20-10-8-19-42(47)50-41-25-24-33-13-6-7-17-38(33)39(41)26-27-48(50)55;1-2-15-34(16-3-1)49-52-50(36-23-22-31-12-4-5-17-35(31)28-36)54-51(53-49)43-30-37(29-42-40-20-10-11-21-45(40)56-48(42)43)55-44-27-25-32-13-6-8-18-38(32)46(44)41-26-24-33-14-7-9-19-39(33)47(41)55;1-3-15-31(16-4-1)45-48-46(32-17-5-2-6-18-32)50-47(49-45)39-28-33(27-38-36-21-11-12-22-41(36)52-44(38)39)51-40-26-24-29-13-7-9-19-34(29)42(40)37-25-23-30-14-8-10-20-35(30)43(37)51/h1-32H;1-31H;1-30H;1-28H.

What are the key properties of 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 2962.62 g/mol, XLogP of 56.54, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4-dibenzofuran-4-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;12-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163567792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).