2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine

C29H17N3 — CID 121287710

About 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine

2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine (PubChem CID 121287710) has the molecular formula C29H17N3 and a molecular weight of 407.48 g/mol. Its IUPAC name is 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine
• PubChem CID: 121287710
• Molecular Formula: C29H17N3
• Molecular Weight: 407.48 g/mol
• Exact Mass: 407.14
• IUPAC Name: 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine
• SMILES: c1ccc2cc3c(cc2c1)c1ccccc1c1cc(-c2ncncn2)c2ccccc2c13
• InChI: InChI=1S/C29H17N3/c1-2-8-19-14-25-24(13-18(19)7-1)20-9-3-4-10-21(20)26-15-27(29-31-16-30-17-32-29)22-11-5-6-12-23(22)28(25)26/h1-17H
• InChIKey: NHQMJYMWFQOUFU-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.48
LogP ≤ 5	7.30
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 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine?

The IUPAC name of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine (CID 121287710) is 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine?

The canonical SMILES for 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine is c1ccc2cc3c(cc2c1)c1ccccc1c1cc(-c2ncncn2)c2ccccc2c13.

What is the InChIKey of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine?

The InChIKey is NHQMJYMWFQOUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3/c1-2-8-19-14-25-24(13-18(19)7-1)20-9-3-4-10-21(20)26-15-27(29-31-16-30-17-32-29)22-11-5-6-12-23(22)28(25)26/h1-17H.

What are the key properties of 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine?

2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine has a molecular weight of 407.48 g/mol, XLogP of 7.30, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-hexacyclo[16.8.0.02,11.03,8.012,17.020,25]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaenyl)-1,3,5-triazine is sourced from PubChem (CID 121287710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).