20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one

C45H26N4O — CID 165126182

About 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one

20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one (PubChem CID 165126182) has the molecular formula C45H26N4O and a molecular weight of 638.73 g/mol. Its IUPAC name is 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one.

Molecular Properties

• Compound Name: 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one
• PubChem CID: 165126182
• Molecular Formula: C45H26N4O
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.21
• IUPAC Name: 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one
• SMILES: O=c1c2c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cccc2nc2n1c1ccccc1c1nc3ccccc3n12
• InChI: InChI=1S/C45H26N4O/c50-44-42-30(18-10-20-39(42)47-45-48-41-22-8-6-19-38(41)46-43(48)36-17-5-7-21-40(36)49(44)45)29-12-9-11-27(25-29)28-23-24-35-33-15-2-1-13-31(33)32-14-3-4-16-34(32)37(35)26-28/h1-26H
• InChIKey: CJMSOTZSMDSFHT-UHFFFAOYSA-N
• XLogP: 10.60
• TPSA: 51.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?

The IUPAC name of 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one (CID 165126182) is 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one.

What is the SMILES notation for 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?

The canonical SMILES for 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one is O=c1c2c(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cccc2nc2n1c1ccccc1c1nc3ccccc3n12.

What is the InChIKey of 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?

The InChIKey is CJMSOTZSMDSFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O/c50-44-42-30(18-10-20-39(42)47-45-48-41-22-8-6-19-38(41)46-43(48)36-17-5-7-21-40(36)49(44)45)29-12-9-11-27(25-29)28-23-24-35-33-15-2-1-13-31(33)32-14-3-4-16-34(32)37(35)26-28/h1-26H.

What are the key properties of 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one?

20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one has a molecular weight of 638.73 g/mol, XLogP of 10.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(3-triphenylen-2-ylphenyl)-2,9,17,25-tetrazahexacyclo[15.8.0.02,10.03,8.011,16.019,24]pentacosa-1(25),3,5,7,9,11,13,15,19,21,23-undecaen-18-one is sourced from PubChem (CID 165126182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).