3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

C28H17N — CID 149000939

About 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene

3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (PubChem CID 149000939) has the molecular formula C28H17N and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• PubChem CID: 149000939
• Molecular Formula: C28H17N
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.14
• IUPAC Name: 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene
• SMILES: c1ccc2c(c1)ccc1c3ccc4c5ccccc5c5ccccc5c4c3[nH]c21
• InChI: InChI=1S/C28H17N/c1-2-8-18-17(7-1)13-14-24-25-16-15-23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)26(23)28(25)29-27(18)24/h1-16,29H
• InChIKey: PZQDJCBQAZLYGZ-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 15.79 Ų
• H-Bond Donors: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The IUPAC name of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene (CID 149000939) is 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene.

What is the SMILES notation for 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The canonical SMILES for 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is c1ccc2c(c1)ccc1c3ccc4c5ccccc5c5ccccc5c4c3[nH]c21.

What is the InChIKey of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

The InChIKey is PZQDJCBQAZLYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17N/c1-2-8-18-17(7-1)13-14-24-25-16-15-23-21-11-4-3-9-19(21)20-10-5-6-12-22(20)26(23)28(25)29-27(18)24/h1-16,29H.

What are the key properties of 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene?

3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 367.45 g/mol, XLogP of 7.93, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azaheptacyclo[15.12.0.02,14.04,13.05,10.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 149000939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).