20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene

C38H25N5 — CID 90223206

About 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene

20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene (PubChem CID 90223206) has the molecular formula C38H25N5 and a molecular weight of 551.65 g/mol. Its IUPAC name is 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
• PubChem CID: 90223206
• Molecular Formula: C38H25N5
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.21
• IUPAC Name: 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nnc(-n3c4ccccc4c4cc5ccc6c(ccn6-c6ccccc6)c5cc43)n2-c2ccccc2)cc1
• InChI: InChI=1S/C38H25N5/c1-4-12-26(13-5-1)37-39-40-38(42(37)29-16-8-3-9-17-29)43-35-19-11-10-18-30(35)33-24-27-20-21-34-31(32(27)25-36(33)43)22-23-41(34)28-14-6-2-7-15-28/h1-25H
• InChIKey: PBRWVHYYKBQTEP-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

The IUPAC name of 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene (CID 90223206) is 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene.

What is the SMILES notation for 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

The canonical SMILES for 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene is c1ccc(-c2nnc(-n3c4ccccc4c4cc5ccc6c(ccn6-c6ccccc6)c5cc43)n2-c2ccccc2)cc1.

What is the InChIKey of 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

The InChIKey is PBRWVHYYKBQTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N5/c1-4-12-26(13-5-1)37-39-40-38(42(37)29-16-8-3-9-17-29)43-35-19-11-10-18-30(35)33-24-27-20-21-34-31(32(27)25-36(33)43)22-23-41(34)28-14-6-2-7-15-28/h1-25H.

What are the key properties of 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene has a molecular weight of 551.65 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(4,5-diphenyl-1,2,4-triazol-3-yl)-7-phenyl-7,20-diazapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene is sourced from PubChem (CID 90223206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).