25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile

C61H37N3 — CID 167115286

About 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile

25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile (PubChem CID 167115286) has the molecular formula C61H37N3 and a molecular weight of 811.99 g/mol. Its IUPAC name is 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile.

Molecular Properties

• Compound Name: 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile
• PubChem CID: 167115286
• Molecular Formula: C61H37N3
• Molecular Weight: 811.99 g/mol
• Exact Mass: 811.30
• IUPAC Name: 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile
• SMILES: N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c3c4c(c5c6c7c(ncc6n2c51)C(c1ccccc1)(c1ccccc1)c1ccccc1-7)CCc1cccc(c1-4)CC3
• InChI: InChI=1S/C61H37N3/c62-31-35-30-46-56(58-49(35)50-38-20-7-9-22-40(38)51(58)41-23-10-8-21-39(41)50)53-43-28-26-33-14-13-15-34-27-29-44(52(43)48(33)34)54-57-47(64(46)59(53)54)32-63-60-55(57)42-24-11-12-25-45(42)61(60,36-16-3-1-4-17-36)37-18-5-2-6-19-37/h1-25,30,32,50-51H,26-29H2
• InChIKey: KPQSLBRTFNIWOB-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 41.09 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.99
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile?

The IUPAC name of 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile (CID 167115286) is 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile.

What is the SMILES notation for 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile?

The canonical SMILES for 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile is N#Cc1cc2c(c3c1C1c4ccccc4C3c3ccccc31)c1c3c4c(c5c6c7c(ncc6n2c51)C(c1ccccc1)(c1ccccc1)c1ccccc1-7)CCc1cccc(c1-4)CC3.

What is the InChIKey of 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile?

The InChIKey is KPQSLBRTFNIWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3/c62-31-35-30-46-56(58-49(35)50-38-20-7-9-22-40(38)51(58)41-23-10-8-21-39(41)50)53-43-28-26-33-14-13-15-34-27-29-44(52(43)48(33)34)54-57-47(64(46)59(53)54)32-63-60-55(57)42-24-11-12-25-45(42)61(60,36-16-3-1-4-17-36)37-18-5-2-6-19-37/h1-25,30,32,50-51H,26-29H2.

What are the key properties of 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile?

25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile has a molecular weight of 811.99 g/mol, XLogP of 13.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-diphenyl-27,30-diazatetradecacyclo[33.6.6.25,8.14,16.02,34.03,31.06,15.07,12.017,29.018,26.019,24.036,41.042,47.030,48]pentaconta-2(34),3(31),4,6(15),7,9,11,16(48),17,19,21,23,26,28,32,36,38,40,42,44,46-henicosaene-33-carbonitrile is sourced from PubChem (CID 167115286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).