3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan

C152H92N4O5S9 — CID 157489671

About 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan

3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan (PubChem CID 157489671) has the molecular formula C152H92N4O5S9 and a molecular weight of 2343.03 g/mol. Its IUPAC name is 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan.

Molecular Properties

• Compound Name: 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan
• PubChem CID: 157489671
• Molecular Formula: C152H92N4O5S9
• Molecular Weight: 2343.03 g/mol
• Exact Mass: 2340.46
• IUPAC Name: 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan
• SMILES: CC(C)(C)c1cc2c(-c3cccnc3)cc3sc4c(-c5ccco5)c(C(C)(C)C)c(-c5cccnc5)c5ccc6sc(c1-c1ccco1)c2c3-c6c54.c1ccc(-c2ccc3ccc4sc5c(-c6cccc7c6sc6ccccc67)ccc6ccc7sc2c3c4-c7c65)cc1.c1ccc(-c2ccc3ccc4sc5c(-c6ccco6)ccc6ccc7sc2c3c4-c7c65)cc1.c1cncc(-c2cc(-c3ccco3)c3sc4ccc5c(-c6cccnc6)cc(-c6ccco6)c6sc7ccc2c3c7-c4c56)c1
• InChI: InChI=1S/C46H36N2O2S2.C38H20N2O2S2.C38H20S3.C30H16OS2/c1-45(2,3)30-21-29-28(25-11-7-17-47-23-25)22-34-41-37(29)43(38(30)31-13-9-19-49-31)51-33-16-15-27-35(26-12-8-18-48-24-26)42(46(4,5)6)39(32-14-10-20-50-32)44(52-34)36(27)40(33)41;1-5-21(19-39-13-1)25-17-27(29-7-3-15-41-29)37-33-23(25)9-11-31-35(33)36-32(43-37)12-10-24-26(22-6-2-14-40-20-22)18-28(30-8-4-16-42-30)38(44-31)34(24)36;1-2-7-21(8-3-1)24-17-13-22-15-20-31-34-32(22)37(24)40-30-19-16-23-14-18-28(38(41-31)33(23)35(30)34)27-11-6-10-26-25-9-4-5-12-29(25)39-36(26)27;1-2-5-17(6-3-1)20-12-8-18-10-15-24-27-25(18)29(20)32-23-14-11-19-9-13-21(22-7-4-16-31-22)30(33-24)26(19)28(23)27/h7-24H,1-6H3;1-20H;1-20H;1-16H
• InChIKey: BXCUNIRFTVUWBK-UHFFFAOYSA-N
• XLogP: 48.37
• TPSA: 117.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2343.03
LogP ≤ 5	48.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan?

The IUPAC name of 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan (CID 157489671) is 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan.

What is the SMILES notation for 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan?

The canonical SMILES for 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan is CC(C)(C)c1cc2c(-c3cccnc3)cc3sc4c(-c5ccco5)c(C(C)(C)C)c(-c5cccnc5)c5ccc6sc(c1-c1ccco1)c2c3-c6c54.c1ccc(-c2ccc3ccc4sc5c(-c6cccc7c6sc6ccccc67)ccc6ccc7sc2c3c4-c7c65)cc1.c1ccc(-c2ccc3ccc4sc5c(-c6ccco6)ccc6ccc7sc2c3c4-c7c65)cc1.c1cncc(-c2cc(-c3ccco3)c3sc4ccc5c(-c6cccnc6)cc(-c6ccco6)c6sc7ccc2c3c7-c4c56)c1.

What is the InChIKey of 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan?

The InChIKey is BXCUNIRFTVUWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O2S2.C38H20N2O2S2.C38H20S3.C30H16OS2/c1-45(2,3)30-21-29-28(25-11-7-17-47-23-25)22-34-41-37(29)43(38(30)31-13-9-19-49-31)51-33-16-15-27-35(26-12-8-18-48-24-26)42(46(4,5)6)39(32-14-10-20-50-32)44(52-34)36(27)40(33)41;1-5-21(19-39-13-1)25-17-27(29-7-3-15-41-29)37-33-23(25)9-11-31-35(33)36-32(43-37)12-10-24-26(22-6-2-14-40-20-22)18-28(30-8-4-16-42-30)38(44-31)34(24)36;1-2-7-21(8-3-1)24-17-13-22-15-20-31-34-32(22)37(24)40-30-19-16-23-14-18-28(38(41-31)33(23)35(30)34)27-11-6-10-26-25-9-4-5-12-29(25)39-36(26)27;1-2-5-17(6-3-1)20-12-8-18-10-15-24-27-25(18)29(20)32-23-14-11-19-9-13-21(22-7-4-16-31-22)30(33-24)26(19)28(23)27/h7-24H,1-6H3;1-20H;1-20H;1-16H.

What are the key properties of 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan?

3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan has a molecular weight of 2343.03 g/mol, XLogP of 48.37, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-7-yl]pyridine;5-dibenzothiophen-4-yl-14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene;3-[6,15-ditert-butyl-5,14-bis(furan-2-yl)-16-pyridin-3-yl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-9-yl]pyridine;2-(14-phenyl-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaen-5-yl)furan is sourced from PubChem (CID 157489671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).