21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C197H121N13S — CID 160751929

About 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 160751929) has the molecular formula C197H121N13S and a molecular weight of 2702.29 g/mol. Its IUPAC name is 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 160751929
• Molecular Formula: C197H121N13S
• Molecular Weight: 2702.29 g/mol
• Exact Mass: 2699.96
• IUPAC Name: 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3ccccc3c3c4c(-c5ccc(-c6c7ccc8ccccc8c7nc7c6ccc6ccccc67)cc5)nc5ccccc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc5ccccc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c(-c5ccc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9ccccc9)c8c76)cc5)nc5ccccc5c4ccc32)cc1
• InChI: InChI=1S/C55H34N4.C52H31N3.C47H30N4.C43H26N2S/c1-3-15-36(16-4-1)57-49-26-14-10-22-45(49)51-50(57)34-33-42-39-19-7-11-23-46(39)56-53(52(42)51)35-27-29-38(30-28-35)59-48-25-13-9-21-41(48)44-32-31-43-40-20-8-12-24-47(40)58(54(43)55(44)59)37-17-5-2-6-18-37;1-2-14-36(15-3-1)55-45-21-11-9-19-41(45)48-46(55)31-30-40-39-18-8-10-20-44(39)53-50(49(40)48)35-24-22-34(23-25-35)47-42-28-26-32-12-4-6-16-37(32)51(42)54-52-38-17-7-5-13-33(38)27-29-43(47)52;1-4-14-31(15-5-1)40-30-41(50-47(49-40)34-16-6-2-7-17-34)32-24-26-33(27-25-32)46-45-37(36-20-10-12-22-39(36)48-46)28-29-43-44(45)38-21-11-13-23-42(38)51(43)35-18-8-3-9-19-35;1-2-11-29(12-3-1)45-37-19-8-5-15-35(37)40-38(45)26-25-33-31-13-4-7-18-36(31)44-42(41(33)40)28-23-21-27(22-24-28)30-16-10-17-34-32-14-6-9-20-39(32)46-43(30)34/h1-34H;1-31H;1-30H;1-26H
• InChIKey: RWYBTONOVSYKQY-UHFFFAOYSA-N
• XLogP: 52.30
• TPSA: 119.81 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2702.29
LogP ≤ 5	52.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 160751929) is 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccc(-c4nc5ccccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-n2c3ccccc3c3c4c(-c5ccc(-c6c7ccc8ccccc8c7nc7c6ccc6ccccc67)cc5)nc5ccccc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)nc5ccccc5c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c(-c5ccc(-n6c7ccccc7c7ccc8c9ccccc9n(-c9ccccc9)c8c76)cc5)nc5ccccc5c4ccc32)cc1.

What is the InChIKey of 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is RWYBTONOVSYKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4.C52H31N3.C47H30N4.C43H26N2S/c1-3-15-36(16-4-1)57-49-26-14-10-22-45(49)51-50(57)34-33-42-39-19-7-11-23-46(39)56-53(52(42)51)35-27-29-38(30-28-35)59-48-25-13-9-21-41(48)44-32-31-43-40-20-8-12-24-47(40)58(54(43)55(44)59)37-17-5-2-6-18-37;1-2-14-36(15-3-1)55-45-21-11-9-19-41(45)48-46(55)31-30-40-39-18-8-10-20-44(39)53-50(49(40)48)35-24-22-34(23-25-35)47-42-28-26-32-12-4-6-16-37(32)51(42)54-52-38-17-7-5-13-33(38)27-29-43(47)52;1-4-14-31(15-5-1)40-30-41(50-47(49-40)34-16-6-2-7-17-34)32-24-26-33(27-25-32)46-45-37(36-20-10-12-22-39(36)48-46)28-29-43-44(45)38-21-11-13-23-42(38)51(43)35-18-8-3-9-19-35;1-2-11-29(12-3-1)45-37-19-8-5-15-35(37)40-38(45)26-25-33-31-13-4-7-18-36(31)44-42(41(33)40)28-23-21-27(22-24-28)30-16-10-17-34-32-14-6-9-20-39(32)46-43(30)34/h1-34H;1-31H;1-30H;1-26H.

What are the key properties of 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 2702.29 g/mol, XLogP of 52.30, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-dibenzothiophen-4-ylphenyl)-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;21-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;13-[4-(9-phenyl-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-21-yl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene;9-phenyl-21-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-9,20-diazapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 160751929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).