6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene

C37H23N3 — CID 170198117

About 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene

6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene (PubChem CID 170198117) has the molecular formula C37H23N3 and a molecular weight of 509.61 g/mol. Its IUPAC name is 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene.

Molecular Properties

• Compound Name: 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
• PubChem CID: 170198117
• Molecular Formula: C37H23N3
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene
• SMILES: c1ccc(-c2ccc3c(c2)nc(-c2ccccc2)c2cc4ccc5ccc(-c6ccccc6)nc5c4nc23)cc1
• InChI: InChI=1S/C37H23N3/c1-4-10-24(11-5-1)28-18-20-30-33(23-28)39-34(26-14-8-3-9-15-26)31-22-29-17-16-27-19-21-32(25-12-6-2-7-13-25)38-35(27)36(29)40-37(30)31/h1-23H
• InChIKey: SUVHETOFNOOFGX-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

The IUPAC name of 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene (CID 170198117) is 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene.

What is the SMILES notation for 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

The canonical SMILES for 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene is c1ccc(-c2ccc3c(c2)nc(-c2ccccc2)c2cc4ccc5ccc(-c6ccccc6)nc5c4nc23)cc1.

What is the InChIKey of 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

The InChIKey is SUVHETOFNOOFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3/c1-4-10-24(11-5-1)28-18-20-30-33(23-28)39-34(26-14-8-3-9-15-26)31-22-29-17-16-27-19-21-32(25-12-6-2-7-13-25)38-35(27)36(29)40-37(30)31/h1-23H.

What are the key properties of 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene?

6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene has a molecular weight of 509.61 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,15,19-triphenyl-2,5,16-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 170198117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).