5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene

C27H15N5 — CID 102037216

About 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene

5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene (PubChem CID 102037216) has the molecular formula C27H15N5 and a molecular weight of 409.45 g/mol. Its IUPAC name is 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene.

Molecular Properties

• Compound Name: 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene
• PubChem CID: 102037216
• Molecular Formula: C27H15N5
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.13
• IUPAC Name: 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene
• SMILES: c1ccc(-c2ccc3c(n2)c2ncccc2c2nc4cc5ccccc5cc4nc32)nc1
• InChI: InChI=1S/C27H15N5/c1-2-7-17-15-23-22(14-16(17)6-1)31-26-18-8-5-13-29-24(18)25-19(27(26)32-23)10-11-21(30-25)20-9-3-4-12-28-20/h1-15H
• InChIKey: PEYWLANMGMGZSP-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?

The IUPAC name of 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene (CID 102037216) is 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene.

What is the SMILES notation for 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?

The canonical SMILES for 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene is c1ccc(-c2ccc3c(n2)c2ncccc2c2nc4cc5ccccc5cc4nc32)nc1.

What is the InChIKey of 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?

The InChIKey is PEYWLANMGMGZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N5/c1-2-7-17-15-23-22(14-16(17)6-1)31-26-18-8-5-13-29-24(18)25-19(27(26)32-23)10-11-21(30-25)20-9-3-4-12-28-20/h1-15H.

What are the key properties of 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene?

5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene has a molecular weight of 409.45 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyridin-2-yl-6,9,15,26-tetrazahexacyclo[12.12.0.02,7.08,13.016,25.018,23]hexacosa-1(26),2(7),3,5,8(13),9,11,14,16,18,20,22,24-tridecaene is sourced from PubChem (CID 102037216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).