14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene

C52H34N6 — CID 90267242

About 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene

14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene (PubChem CID 90267242) has the molecular formula C52H34N6 and a molecular weight of 742.89 g/mol. Its IUPAC name is 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene.

Molecular Properties

• Compound Name: 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene
• PubChem CID: 90267242
• Molecular Formula: C52H34N6
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.28
• IUPAC Name: 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene
• SMILES: c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5c(cc4c4ccc6c(ccn6-c6ccccc6)c43)c3ccccc3n5-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C52H34N6/c1-5-15-35(16-6-1)51-53-54-52(36-17-7-2-8-18-36)58(51)40-27-25-39(26-28-40)57-49-34-48-44(41-23-13-14-24-47(41)56(48)38-21-11-4-12-22-38)33-45(49)42-29-30-46-43(50(42)57)31-32-55(46)37-19-9-3-10-20-37/h1-34H
• InChIKey: SMKMYFGZBSBAMB-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 45.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

The IUPAC name of 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene (CID 90267242) is 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene.

What is the SMILES notation for 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

The canonical SMILES for 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene is c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc(-n3c4cc5c(cc4c4ccc6c(ccn6-c6ccccc6)c43)c3ccccc3n5-c3ccccc3)cc2)cc1.

What is the InChIKey of 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

The InChIKey is SMKMYFGZBSBAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N6/c1-5-15-35(16-6-1)51-53-54-52(36-17-7-2-8-18-36)58(51)40-27-25-39(26-28-40)57-49-34-48-44(41-23-13-14-24-47(41)56(48)38-21-11-4-12-22-38)33-45(49)42-29-30-46-43(50(42)57)31-32-55(46)37-19-9-3-10-20-37/h1-34H.

What are the key properties of 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene?

14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene has a molecular weight of 742.89 g/mol, XLogP of 12.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-10,19-diphenyl-10,14,19-triazahexacyclo[11.10.0.03,11.04,9.015,23.016,20]tricosa-1(13),2,4,6,8,11,15(23),16(20),17,21-decaene is sourced from PubChem (CID 90267242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).