20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene

C61H36N4S — CID 164807244

About 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene

20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene (PubChem CID 164807244) has the molecular formula C61H36N4S and a molecular weight of 857.05 g/mol. Its IUPAC name is 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene.

Molecular Properties

• Compound Name: 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene
• PubChem CID: 164807244
• Molecular Formula: C61H36N4S
• Molecular Weight: 857.05 g/mol
• Exact Mass: 856.27
• IUPAC Name: 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene
• SMILES: c1ccc(N2c3cc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)ccc3N(c3cccc4c3sc3ccccc34)c3cc4c5ccccc5c5ccccc5c4cc32)cc1
• InChI: InChI=1S/C61H36N4S/c1-2-15-39(16-3-1)63-56-34-38(37-29-31-47-48(33-37)44-21-8-11-25-52(44)65-53-26-12-10-24-51(53)62-61(47)65)30-32-54(56)64(55-27-14-23-46-45-22-9-13-28-59(45)66-60(46)55)58-36-50-43-20-7-5-18-41(43)40-17-4-6-19-42(40)49(50)35-57(58)63/h1-36H
• InChIKey: GOHULSNPOZDPOY-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 23.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.05
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene?

The IUPAC name of 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene (CID 164807244) is 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene.

What is the SMILES notation for 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene?

The canonical SMILES for 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene is c1ccc(N2c3cc(-c4ccc5c(c4)c4ccccc4n4c6ccccc6nc54)ccc3N(c3cccc4c3sc3ccccc34)c3cc4c5ccccc5c5ccccc5c4cc32)cc1.

What is the InChIKey of 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene?

The InChIKey is GOHULSNPOZDPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N4S/c1-2-15-39(16-3-1)63-56-34-38(37-29-31-47-48(33-37)44-21-8-11-25-52(44)65-53-26-12-10-24-51(53)62-61(47)65)30-32-54(56)64(55-27-14-23-46-45-22-9-13-28-59(45)66-60(46)55)58-36-50-43-20-7-5-18-41(43)40-17-4-6-19-42(40)49(50)35-57(58)63/h1-36H.

What are the key properties of 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene?

20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene has a molecular weight of 857.05 g/mol, XLogP of 17.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-5-yl)-24-dibenzothiophen-4-yl-17-phenyl-17,24-diazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16(25),18(23),19,21-dodecaene is sourced from PubChem (CID 164807244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).