31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile

C58H35N3 — CID 164529071

About 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile

31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile (PubChem CID 164529071) has the molecular formula C58H35N3 and a molecular weight of 773.94 g/mol. Its IUPAC name is 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile.

Molecular Properties

• Compound Name: 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
• PubChem CID: 164529071
• Molecular Formula: C58H35N3
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.28
• IUPAC Name: 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c3cc(c4c5c6c(c(C#N)cc5n2c14)C1c2ccccc2C6c2ccccc21)CCc1cccc(c1)CC3
• InChI: InChI=1S/C58H35N3/c59-28-34-26-44-54(56-46(34)50-36-12-1-5-16-40(36)52(56)41-17-6-2-13-37(41)50)48-32-22-20-30-10-9-11-31(24-30)21-23-33(25-32)49-55-45(61(44)58(48)49)27-35(29-60)47-51-38-14-3-7-18-42(38)53(57(47)55)43-19-8-4-15-39(43)51/h1-19,24-27,50-53H,20-23H2
• InChIKey: LLSYKNBFVILYTE-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 51.99 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

The IUPAC name of 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile (CID 164529071) is 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile.

What is the SMILES notation for 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

The canonical SMILES for 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c3cc(c4c5c6c(c(C#N)cc5n2c14)C1c2ccccc2C6c2ccccc21)CCc1cccc(c1)CC3.

What is the InChIKey of 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

The InChIKey is LLSYKNBFVILYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3/c59-28-34-26-44-54(56-46(34)50-36-12-1-5-16-40(36)52(56)41-17-6-2-13-37(41)50)48-32-22-20-30-10-9-11-31(24-30)21-23-33(25-32)49-55-45(61(44)58(48)49)27-35(29-60)47-51-38-14-3-7-18-42(38)53(57(47)55)43-19-8-4-15-39(43)51/h1-19,24-27,50-53H,20-23H2.

What are the key properties of 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile?

31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile has a molecular weight of 773.94 g/mol, XLogP of 12.44, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31-azapentadecacyclo[34.6.6.619,26.14,31.15,15.18,12.02,35.03,32.017,30.018,27.020,25.037,42.043,48.016,49.050,55]heptapentaconta-2(35),3(32),4(49),5(56),8(57),9,11,15,17(30),18(27),20,22,24,28,33,37,39,41,43,45,47,50,52,54-tetracosaene-28,34-dicarbonitrile is sourced from PubChem (CID 164529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).