6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile

C61H50N4 — CID 176770839

About 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile

6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile (PubChem CID 176770839) has the molecular formula C61H50N4 and a molecular weight of 839.10 g/mol. Its IUPAC name is 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile.

Molecular Properties

• Compound Name: 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
• PubChem CID: 176770839
• Molecular Formula: C61H50N4
• Molecular Weight: 839.10 g/mol
• Exact Mass: 838.40
• IUPAC Name: 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
• SMILES: CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1CC2CC(CC6C2)C1)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C1c2ccccc2C5c2ccccc21
• InChI: InChI=1S/C61H50N4/c1-60(2,3)34-21-42-40-26-47-41(43-22-35(61(4,5)6)24-45-55-49(65(47)59(43)45)28-63-57-32-18-29-15-30(19-32)17-31(16-29)51(55)57)25-46(40)64-48-20-33(27-62)50-52-36-11-7-9-13-38(36)53(39-14-10-8-12-37(39)52)56(50)54(48)44(23-34)58(42)64/h7-14,20-26,28-32,52-53H,15-19H2,1-6H3
• InChIKey: PADOFTIIZKIXIK-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 45.50 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.10
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile?

The IUPAC name of 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile (CID 176770839) is 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile.

What is the SMILES notation for 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile?

The canonical SMILES for 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile is CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1CC2CC(CC6C2)C1)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C1c2ccccc2C5c2ccccc21.

What is the InChIKey of 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile?

The InChIKey is PADOFTIIZKIXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50N4/c1-60(2,3)34-21-42-40-26-47-41(43-22-35(61(4,5)6)24-45-55-49(65(47)59(43)45)28-63-57-32-18-29-15-30(19-32)17-31(16-29)51(55)57)25-46(40)64-48-20-33(27-62)50-52-36-11-7-9-13-38(36)53(39-14-10-8-12-37(39)52)56(50)54(48)44(23-34)58(42)64/h7-14,20-26,28-32,52-53H,15-19H2,1-6H3.

What are the key properties of 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile?

6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile has a molecular weight of 839.10 g/mol, XLogP of 15.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile is sourced from PubChem (CID 176770839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).