17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C98H70N4O2S4 — CID 155466957

About 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155466957) has the molecular formula C98H70N4O2S4 and a molecular weight of 1463.93 g/mol. Its IUPAC name is 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

• Compound Name: 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• PubChem CID: 155466957
• Molecular Formula: C98H70N4O2S4
• Molecular Weight: 1463.93 g/mol
• Exact Mass: 1462.44
• IUPAC Name: 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
• SMILES: CCCOc1ccc2c(c1)c1cc(OCCC)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)Cc4ccc(-c5sc(-c6cccc7c6sc6ccccc67)c6nc7c8ccc(C)cc8c8cc(C)ccc8c7nc56)c5sc6ccccc6c45)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21
• InChI: InChI=1S/C98H70N4O2S4/c1-8-45-103-55-38-43-60-72(49-55)73-50-56(104-46-9-2)39-44-61(73)86-85(60)99-87-88(100-86)94(107-93(87)66-26-19-31-76-81(66)63-22-10-14-29-74(63)97(76,5)6)67-27-20-32-77-82(67)64-23-11-15-30-75(64)98(77,7)51-54-37-42-69(92-80(54)65-24-13-17-34-79(65)106-92)96-90-89(95(108-96)68-28-18-25-62-57-21-12-16-33-78(57)105-91(62)68)101-83-58-40-35-52(3)47-70(58)71-48-53(4)36-41-59(71)84(83)102-90/h10-44,47-50H,8-9,45-46,51H2,1-7H3
• InChIKey: QGJCLUZQSDDGSH-UHFFFAOYSA-N
• XLogP: 28.05
• TPSA: 70.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1463.93
LogP ≤ 5	28.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The IUPAC name of 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155466957) is 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

What is the SMILES notation for 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The canonical SMILES for 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CCCOc1ccc2c(c1)c1cc(OCCC)ccc1c1nc3c(-c4cccc5c4-c4ccccc4C5(C)Cc4ccc(-c5sc(-c6cccc7c6sc6ccccc67)c6nc7c8ccc(C)cc8c8cc(C)ccc8c7nc56)c5sc6ccccc6c45)sc(-c4cccc5c4-c4ccccc4C5(C)C)c3nc21.

What is the InChIKey of 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

The InChIKey is QGJCLUZQSDDGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H70N4O2S4/c1-8-45-103-55-38-43-60-72(49-55)73-50-56(104-46-9-2)39-44-61(73)86-85(60)99-87-88(100-86)94(107-93(87)66-26-19-31-76-81(66)63-22-10-14-29-74(63)97(76,5)6)67-27-20-32-77-82(67)64-23-11-15-30-75(64)98(77,7)51-54-37-42-69(92-80(54)65-24-13-17-34-79(65)106-92)96-90-89(95(108-96)68-28-18-25-62-57-21-12-16-33-78(57)105-91(62)68)101-83-58-40-35-52(3)47-70(58)71-48-53(4)36-41-59(71)84(83)102-90/h10-44,47-50H,8-9,45-46,51H2,1-7H3.

What are the key properties of 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?

17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 1463.93 g/mol, XLogP of 28.05, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-dibenzothiophen-4-yl-19-[1-[[4-[19-(9,9-dimethylfluoren-4-yl)-5,10-dipropoxy-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-17-yl]-9-methylfluoren-9-yl]methyl]dibenzothiophen-4-yl]-5,10-dimethyl-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155466957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).