22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene

C61H41N3 — CID 121478088

About 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene

22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene (PubChem CID 121478088) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene.

Molecular Properties

• Compound Name: 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene
• PubChem CID: 121478088
• Molecular Formula: C61H41N3
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.33
• IUPAC Name: 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene
• SMILES: CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3cc21
• InChI: InChI=1S/C61H41N3/c1-61(2)54-32-48-44-27-15-11-23-40(44)38-21-9-13-25-42(38)46(48)29-50(54)51-31-53-52-30-47-43-26-14-10-22-39(43)41-24-12-16-28-45(41)49(47)33-58(52)64(59(53)34-55(51)61)60-62-56(36-17-5-3-6-18-36)35-57(63-60)37-19-7-4-8-20-37/h3-35,60,62H,1-2H3
• InChIKey: ZBPJVYHOUQPONH-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 29.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene?

The IUPAC name of 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene (CID 121478088) is 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene.

What is the SMILES notation for 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene?

The canonical SMILES for 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4cc5c6ccccc6c6ccccc6c5cc4n(C4N=C(c5ccccc5)C=C(c5ccccc5)N4)c3cc21.

What is the InChIKey of 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene?

The InChIKey is ZBPJVYHOUQPONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-61(2)54-32-48-44-27-15-11-23-40(44)38-21-9-13-25-42(38)46(48)29-50(54)51-31-53-52-30-47-43-26-14-10-22-39(43)41-24-12-16-28-45(41)49(47)33-58(52)64(59(53)34-55(51)61)60-62-56(36-17-5-3-6-18-36)35-57(63-60)37-19-7-4-8-20-37/h3-35,60,62H,1-2H3.

What are the key properties of 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene?

22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene has a molecular weight of 816.02 g/mol, XLogP of 15.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-26,26-dimethyl-22-azaundecacyclo[23.19.0.03,23.04,21.06,19.07,12.013,18.027,44.029,42.030,35.036,41]tetratetraconta-1(25),2,4(21),5,7,9,11,13,15,17,19,23,27(44),28,30,32,34,36,38,40,42-henicosaene is sourced from PubChem (CID 121478088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).