14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

C58H44N2S2 — CID 139459724

About 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene

14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (PubChem CID 139459724) has the molecular formula C58H44N2S2 and a molecular weight of 833.14 g/mol. Its IUPAC name is 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• PubChem CID: 139459724
• Molecular Formula: C58H44N2S2
• Molecular Weight: 833.14 g/mol
• Exact Mass: 832.29
• IUPAC Name: 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
• SMILES: Cc1ccc2c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c3ccc(C)cc3c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c2c1
• InChI: InChI=1S/C58H44N2S2/c1-33-23-25-37-41(27-33)56(60-48-20-12-10-18-44(48)58(5,6)46-30-40-36-16-8-14-22-52(36)62-54(40)32-50(46)60)42-28-34(2)24-26-38(42)55(37)59-47-19-11-9-17-43(47)57(3,4)45-29-39-35-15-7-13-21-51(35)61-53(39)31-49(45)59/h7-32H,1-6H3
• InChIKey: QKFUDKZKXYWPJN-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.14
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The IUPAC name of 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene (CID 139459724) is 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene.

What is the SMILES notation for 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The canonical SMILES for 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is Cc1ccc2c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c3ccc(C)cc3c(N3c4ccccc4C(C)(C)c4cc5c(cc43)sc3ccccc35)c2c1.

What is the InChIKey of 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

The InChIKey is QKFUDKZKXYWPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H44N2S2/c1-33-23-25-37-41(27-33)56(60-48-20-12-10-18-44(48)58(5,6)46-30-40-36-16-8-14-22-52(36)62-54(40)32-50(46)60)42-28-34(2)24-26-38(42)55(37)59-47-19-11-9-17-43(47)57(3,4)45-29-39-35-15-7-13-21-51(35)61-53(39)31-49(45)59/h7-32H,1-6H3.

What are the key properties of 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene?

14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene has a molecular weight of 833.14 g/mol, XLogP of 17.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[10-(21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-14-yl)-2,7-dimethylanthracen-9-yl]-21,21-dimethyl-10-thia-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene is sourced from PubChem (CID 139459724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).