21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene

C60H38N2 — CID 122581011

About 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene

21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene (PubChem CID 122581011) has the molecular formula C60H38N2 and a molecular weight of 786.98 g/mol. Its IUPAC name is 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene.

Molecular Properties

• Compound Name: 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene
• PubChem CID: 122581011
• Molecular Formula: C60H38N2
• Molecular Weight: 786.98 g/mol
• Exact Mass: 786.30
• IUPAC Name: 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene
• SMILES: c1ccc(-c2cc3cc(c2)n2c4ccccc4c4cc(ccc42)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2cccc(c2)c2cccc(c2)c2cccc3c2)cc1
• InChI: InChI=1S/C60H38N2/c1-3-12-39(13-4-1)49-33-50-35-52(34-49)62-57-23-8-7-22-53(57)54-36-47(25-27-58(54)62)48-26-29-60-56(38-48)55-37-46(24-28-59(55)61(60)51-20-5-2-6-21-51)44-18-10-16-42(31-44)40-14-9-15-41(30-40)43-17-11-19-45(50)32-43/h1-38H
• InChIKey: ZDSHQAAAVSNAPN-UHFFFAOYSA-N
• XLogP: 16.46
• TPSA: 9.34 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.98
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene?

The IUPAC name of 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene (CID 122581011) is 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene.

What is the SMILES notation for 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene?

The canonical SMILES for 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene is c1ccc(-c2cc3cc(c2)n2c4ccccc4c4cc(ccc42)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2cccc(c2)c2cccc(c2)c2cccc3c2)cc1.

What is the InChIKey of 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene?

The InChIKey is ZDSHQAAAVSNAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2/c1-3-12-39(13-4-1)49-33-50-35-52(34-49)62-57-23-8-7-22-53(57)54-36-47(25-27-58(54)62)48-26-29-60-56(38-48)55-37-46(24-28-59(55)61(60)51-20-5-2-6-21-51)44-18-10-16-42(31-44)40-14-9-15-41(30-40)43-17-11-19-45(50)32-43/h1-38H.

What are the key properties of 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene?

21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene has a molecular weight of 786.98 g/mol, XLogP of 16.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,44-diphenyl-18,44-diazaundecacyclo[37.3.1.12,6.13,42.17,11.119,23.124,28.129,33.134,38.010,18.012,17]pentaconta-1(42),2,4,6(50),7(49),8,10,12,14,16,19(48),20,22,24,26,28(47),29,31,33(46),34(45),35,37,39(43),40-tetracosaene is sourced from PubChem (CID 122581011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).