25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene

C52H42N4O6 — CID 139185399

About 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene

25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene (PubChem CID 139185399) has the molecular formula C52H42N4O6 and a molecular weight of 818.93 g/mol. Its IUPAC name is 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene.

Molecular Properties

• Compound Name: 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
• PubChem CID: 139185399
• Molecular Formula: C52H42N4O6
• Molecular Weight: 818.93 g/mol
• Exact Mass: 818.31
• IUPAC Name: 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene
• SMILES: COc1c(OC)c2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7c(OC)c(OC)c(OC)c8c9ncnc%10c%11ncnc%12c(c1OC)c2c1c(c43)c(c56)c(c78)c(c%109)c1c%11%12
• InChI: InChI=1S/C52H42N4O6/c1-51(2,3)19-13-21-22-14-20(52(4,5)6)16-24-26(22)30-29-25(21)23(15-19)27-31-33(29)35-36-34(30)32-28(24)46(58-8)50(62-12)48(60-10)40(32)42-38(36)44(56-18-54-42)43-37(35)41(53-17-55-43)39(31)47(59-9)49(61-11)45(27)57-7/h13-18H,1-12H3
• InChIKey: LYVPCRNZPAMOBX-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 106.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.93
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'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 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?

The IUPAC name of 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene (CID 139185399) is 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene.

What is the SMILES notation for 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?

The canonical SMILES for 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene is COc1c(OC)c2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7c(OC)c(OC)c(OC)c8c9ncnc%10c%11ncnc%12c(c1OC)c2c1c(c43)c(c56)c(c78)c(c%109)c1c%11%12.

What is the InChIKey of 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?

The InChIKey is LYVPCRNZPAMOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N4O6/c1-51(2,3)19-13-21-22-14-20(52(4,5)6)16-24-26(22)30-29-25(21)23(15-19)27-31-33(29)35-36-34(30)32-28(24)46(58-8)50(62-12)48(60-10)40(32)42-38(36)44(56-18-54-42)43-37(35)41(53-17-55-43)39(31)47(59-9)49(61-11)45(27)57-7/h13-18H,1-12H3.

What are the key properties of 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene?

25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene has a molecular weight of 818.93 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 25,34-ditert-butyl-19,20,21,38,39,40-hexamethoxy-5,7,10,12-tetrazatridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene is sourced from PubChem (CID 139185399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).