9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene

C47H36N4 — CID 166923093

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene (PubChem CID 166923093) has the molecular formula C47H36N4 and a molecular weight of 656.83 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene.

Molecular Properties

• Compound Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
• PubChem CID: 166923093
• Molecular Formula: C47H36N4
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.29
• IUPAC Name: 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene
• SMILES: C=C/C(=C\C=C/C)C1(c2ccccc2)C2=C(C=CCC2)c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C47H36N4/c1-3-5-23-34(4-2)47(35-24-13-8-14-25-35)38-28-17-15-26-36(38)42-39(47)30-31-41-43(42)37-27-16-18-29-40(37)51(41)46-49-44(32-19-9-6-10-20-32)48-45(50-46)33-21-11-7-12-22-33/h3-16,18-27,29-31H,2,17,28H2,1H3/b5-3-,34-23+
• InChIKey: VSCNPAFVYHXZDQ-NHKUQFQTSA-N
• XLogP: 11.39
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene (CID 166923093) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene.

What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene is C=C/C(=C\C=C/C)C1(c2ccccc2)C2=C(C=CCC2)c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

The InChIKey is VSCNPAFVYHXZDQ-NHKUQFQTSA-N. The full InChI is InChI=1S/C47H36N4/c1-3-5-23-34(4-2)47(35-24-13-8-14-25-35)38-28-17-15-26-36(38)42-39(47)30-31-41-43(42)37-27-16-18-29-40(37)51(41)46-49-44(32-19-9-6-10-20-32)48-45(50-46)33-21-11-7-12-22-33/h3-16,18-27,29-31H,2,17,28H2,1H3/b5-3-,34-23+.

What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene?

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene has a molecular weight of 656.83 g/mol, XLogP of 11.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),18-octaene is sourced from PubChem (CID 166923093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).