18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene

C29H17N7 — CID 118205034

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene (PubChem CID 118205034) has the molecular formula C29H17N7 and a molecular weight of 463.50 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene.

Molecular Properties

• Compound Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
• PubChem CID: 118205034
• Molecular Formula: C29H17N7
• Molecular Weight: 463.50 g/mol
• Exact Mass: 463.15
• IUPAC Name: 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c3cncc4n3nccc53)n2)cc1
• InChI: InChI=1S/C29H17N7/c1-3-8-18(9-4-1)27-32-28(19-10-5-2-6-11-19)34-29(33-27)35-22-13-7-12-20-21-14-15-31-36(21)24-17-30-16-23(35)26(24)25(20)22/h1-17H
• InChIKey: BCMPNNBZDYTJSC-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 73.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.50
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene (CID 118205034) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene.

What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c3cncc4n3nccc53)n2)cc1.

What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

The InChIKey is BCMPNNBZDYTJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N7/c1-3-8-18(9-4-1)27-32-28(19-10-5-2-6-11-19)34-29(33-27)35-22-13-7-12-20-21-14-15-31-36(21)24-17-30-16-23(35)26(24)25(20)22/h1-17H.

What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene?

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene has a molecular weight of 463.50 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,6,7,18-tetrazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),7,9,11(16),12,14-octaene is sourced from PubChem (CID 118205034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).