21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one

C36H21N7O — CID 165126102

About 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one

21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one (PubChem CID 165126102) has the molecular formula C36H21N7O and a molecular weight of 567.61 g/mol. Its IUPAC name is 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one.

Molecular Properties

• Compound Name: 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one
• PubChem CID: 165126102
• Molecular Formula: C36H21N7O
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.18
• IUPAC Name: 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one
• SMILES: O=c1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2nc2n1c1ccccc1c1nc3ccccc3n12
• InChI: InChI=1S/C36H21N7O/c44-35-26-21-24(33-40-31(22-11-3-1-4-12-22)39-32(41-33)23-13-5-2-6-14-23)19-20-27(26)38-36-42-30-18-10-8-16-28(30)37-34(42)25-15-7-9-17-29(25)43(35)36/h1-21H
• InChIKey: LAVQYCXEWRIKGB-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 90.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one?

The IUPAC name of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one (CID 165126102) is 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one.

What is the SMILES notation for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one?

The canonical SMILES for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one is O=c1c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc2nc2n1c1ccccc1c1nc3ccccc3n12.

What is the InChIKey of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one?

The InChIKey is LAVQYCXEWRIKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N7O/c44-35-26-21-24(33-40-31(22-11-3-1-4-12-22)39-32(41-33)23-13-5-2-6-14-23)19-20-27(26)38-36-42-30-18-10-8-16-28(30)37-34(42)25-15-7-9-17-29(25)43(35)36/h1-21H.

What are the key properties of 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one?

21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one has a molecular weight of 567.61 g/mol, XLogP of 6.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19(24),20,22-undecaen-18-one is sourced from PubChem (CID 165126102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).