6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene

C141H103N9O3S6 — CID 158088243

About 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene

6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene (PubChem CID 158088243) has the molecular formula C141H103N9O3S6 and a molecular weight of 2163.84 g/mol. Its IUPAC name is 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene.

Molecular Properties

• Compound Name: 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
• PubChem CID: 158088243
• Molecular Formula: C141H103N9O3S6
• Molecular Weight: 2163.84 g/mol
• Exact Mass: 2161.65
• IUPAC Name: 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
• SMILES: Cc1cc2cc3ccc4cc5cc(C)n(C)c5cc4c3cc2s1.Cc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2o1.Cc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccc(C)cc7)sc6cc5c4cc3s2)cc1.Cc1ccc(-c2nc3cc4ccc5cc6nc(-c7ccc(C)cc7)sc6cc5c4cc3s2)cc1.Cc1nc2cc3ccc4cc5nc(C)n(C)c5cc4c3cc2n1C.Cc1nc2cc3ccc4cc5nc(C)oc5cc4c3cc2o1
• InChI: InChI=1S/C32H22S2.C30H20N2S2.C21H17NS.C20H18N4.C20H14OS.C18H12N2O2/c1-19-3-7-21(8-4-19)29-15-25-13-23-11-12-24-14-26-16-30(22-9-5-20(2)6-10-22)34-32(26)18-28(24)27(23)17-31(25)33-29;1-17-3-7-19(8-4-17)29-31-25-13-21-11-12-22-14-26-28(16-24(22)23(21)15-27(25)33-29)34-30(32-26)20-9-5-18(2)6-10-20;1-12-6-16-8-14-4-5-15-9-17-7-13(2)23-21(17)11-19(15)18(14)10-20(16)22(12)3;1-11-21-17-7-13-5-6-14-8-18-20(24(4)12(2)22-18)10-16(14)15(13)9-19(17)23(11)3;1-11-5-15-7-13-3-4-14-8-16-6-12(2)22-20(16)10-18(14)17(13)9-19(15)21-11;1-9-19-15-5-11-3-4-12-6-16-18(22-10(2)20-16)8-14(12)13(11)7-17(15)21-9/h3-18H,1-2H3;3-16H,1-2H3;4-11H,1-3H3;5-10H,1-4H3;3-10H,1-2H3;3-8H,1-2H3
• InChIKey: FNTVAYJINBUMTD-UHFFFAOYSA-N
• XLogP: 41.70
• TPSA: 131.55 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.84
LogP ≤ 5	41.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?

The IUPAC name of 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene (CID 158088243) is 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene.

What is the SMILES notation for 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?

The canonical SMILES for 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene is Cc1cc2cc3ccc4cc5cc(C)n(C)c5cc4c3cc2s1.Cc1cc2cc3ccc4cc5cc(C)sc5cc4c3cc2o1.Cc1ccc(-c2cc3cc4ccc5cc6cc(-c7ccc(C)cc7)sc6cc5c4cc3s2)cc1.Cc1ccc(-c2nc3cc4ccc5cc6nc(-c7ccc(C)cc7)sc6cc5c4cc3s2)cc1.Cc1nc2cc3ccc4cc5nc(C)n(C)c5cc4c3cc2n1C.Cc1nc2cc3ccc4cc5nc(C)oc5cc4c3cc2o1.

What is the InChIKey of 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?

The InChIKey is FNTVAYJINBUMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22S2.C30H20N2S2.C21H17NS.C20H18N4.C20H14OS.C18H12N2O2/c1-19-3-7-21(8-4-19)29-15-25-13-23-11-12-24-14-26-16-30(22-9-5-20(2)6-10-22)34-32(26)18-28(24)27(23)17-31(25)33-29;1-17-3-7-19(8-4-17)29-31-25-13-21-11-12-22-14-26-28(16-24(22)23(21)15-27(25)33-29)34-30(32-26)20-9-5-18(2)6-10-20;1-12-6-16-8-14-4-5-15-9-17-7-13(2)23-21(17)11-19(15)18(14)10-20(16)22(12)3;1-11-21-17-7-13-5-6-14-8-18-20(24(4)12(2)22-18)10-16(14)15(13)9-19(17)23(11)3;1-11-5-15-7-13-3-4-14-8-16-6-12(2)22-20(16)10-18(14)17(13)9-19(15)21-11;1-9-19-15-5-11-3-4-12-6-16-18(22-10(2)20-16)8-14(12)13(11)7-17(15)21-9/h3-18H,1-2H3;3-16H,1-2H3;4-11H,1-3H3;5-10H,1-4H3;3-10H,1-2H3;3-8H,1-2H3.

What are the key properties of 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene?

6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene has a molecular weight of 2163.84 g/mol, XLogP of 41.70, 4 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6,17-bis(4-methylphenyl)-5,18-dithia-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-bis(4-methylphenyl)-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5,18-dioxa-7,16-diazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17-dimethyl-5-oxa-18-thiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;5,6,17,18-tetramethyl-5,7,16,18-tetrazapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene;6,17,18-trimethyl-5-thia-18-azapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene is sourced from PubChem (CID 158088243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).