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)pyrimidine

C30H18N2 — CID 121287703

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)pyrimidine

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)pyrimidine (PubChem CID 121287703) has the molecular formula C30H18N2 and a molecular weight of 406.49 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)pyrimidine.

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)pyrimidine
• PubChem CID: 121287703
• Molecular Formula: C30H18N2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.15
• 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)pyrimidine
• SMILES: c1cnc(-c2cc3c4ccccc4c4cc5ccccc5cc4c3c3ccccc23)nc1
• InChI: InChI=1S/C30H18N2/c1-2-9-20-17-26-25(16-19(20)8-1)21-10-3-4-11-22(21)27-18-28(30-31-14-7-15-32-30)23-12-5-6-13-24(23)29(26)27/h1-18H
• InChIKey: RMDVIQKDWLBOPM-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)pyrimidine?

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)pyrimidine (CID 121287703) 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)pyrimidine.

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)pyrimidine?

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)pyrimidine is c1cnc(-c2cc3c4ccccc4c4cc5ccccc5cc4c3c3ccccc23)nc1.

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)pyrimidine?

The InChIKey is RMDVIQKDWLBOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2/c1-2-9-20-17-26-25(16-19(20)8-1)21-10-3-4-11-22(21)27-18-28(30-31-14-7-15-32-30)23-12-5-6-13-24(23)29(26)27/h1-18H.

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)pyrimidine?

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)pyrimidine has a molecular weight of 406.49 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 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)pyrimidine is sourced from PubChem (CID 121287703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).