8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene

C107H80N6OS4Se — CID 158434732

About 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene

8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene (PubChem CID 158434732) has the molecular formula C107H80N6OS4Se and a molecular weight of 1673.09 g/mol. Its IUPAC name is 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
• PubChem CID: 158434732
• Molecular Formula: C107H80N6OS4Se
• Molecular Weight: 1673.09 g/mol
• Exact Mass: 1672.44
• IUPAC Name: 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene
• SMILES: Cc1ccc(-n2c3cc(C)ccc3c3[se]c4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)o6)c5cc4c32)cc1.Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)cc6)c5cc4c32)cc1.Cc1ccc(-n2c3cc4c(cc3c3sc5cc(C)ccc5c32)Cc2c-4n(C)c3cc(C)ccc23)cc1
• InChI: InChI=1S/C38H28N2S2.C36H26N2OSSe.C33H26N2S/c1-21-5-11-25(12-6-21)39-31-17-23(3)9-15-27(31)37-36(39)30-19-32-29(20-34(30)42-37)38-35(28-16-10-24(4)18-33(28)41-38)40(32)26-13-7-22(2)8-14-26;1-19-5-10-23(11-6-19)37-28-15-20(2)7-12-24(28)36-34(37)27-17-29-26(18-31(27)41-36)35-33(38(29)32-14-9-22(4)39-32)25-13-8-21(3)16-30(25)40-35;1-18-5-9-22(10-6-18)35-29-17-25-21(15-26-23-11-7-19(2)13-28(23)34(4)31(25)26)16-27(29)33-32(35)24-12-8-20(3)14-30(24)36-33/h5-20H,1-4H3;5-18H,1-4H3;5-14,16-17H,15H2,1-4H3
• InChIKey: HCBWWPUMTNJHTF-UHFFFAOYSA-N
• XLogP: 30.66
• TPSA: 42.72 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.09
LogP ≤ 5	30.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?

The IUPAC name of 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene (CID 158434732) is 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene.

What is the SMILES notation for 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?

The canonical SMILES for 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene is Cc1ccc(-n2c3cc(C)ccc3c3[se]c4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)o6)c5cc4c32)cc1.Cc1ccc(-n2c3cc(C)ccc3c3sc4cc5c6sc7cc(C)ccc7c6n(-c6ccc(C)cc6)c5cc4c32)cc1.Cc1ccc(-n2c3cc4c(cc3c3sc5cc(C)ccc5c32)Cc2c-4n(C)c3cc(C)ccc23)cc1.

What is the InChIKey of 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?

The InChIKey is HCBWWPUMTNJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N2S2.C36H26N2OSSe.C33H26N2S/c1-21-5-11-25(12-6-21)39-31-17-23(3)9-15-27(31)37-36(39)30-19-32-29(20-34(30)42-37)38-35(28-16-10-24(4)18-33(28)41-38)40(32)26-13-7-22(2)8-14-26;1-19-5-10-23(11-6-19)37-28-15-20(2)7-12-24(28)36-34(37)27-17-29-26(18-31(27)41-36)35-33(38(29)32-14-9-22(4)39-32)25-13-8-21(3)16-30(25)40-35;1-18-5-9-22(10-6-18)35-29-17-25-21(15-26-23-11-7-19(2)13-28(23)34(4)31(25)26)16-27(29)33-32(35)24-12-8-20(3)14-30(24)36-33/h5-20H,1-4H3;5-18H,1-4H3;5-14,16-17H,15H2,1-4H3.

What are the key properties of 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene?

8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene has a molecular weight of 1673.09 g/mol, XLogP of 30.66, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8,21-dimethyl-13,18-bis(4-methylphenyl)-5,26-dithia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,21-dimethyl-13-(5-methylfuran-2-yl)-18-(4-methylphenyl)-5-thia-26-selena-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene;8,18,21-trimethyl-13-(4-methylphenyl)-5-thia-13,18-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1,3(14),4(12),6(11),7,9,15,17(25),19(24),20,22-undecaene is sourced from PubChem (CID 158434732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).