4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene

C29H18N2 — CID 161060801

About 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene

4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene (PubChem CID 161060801) has the molecular formula C29H18N2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene.

Molecular Properties

• Compound Name: 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene
• PubChem CID: 161060801
• Molecular Formula: C29H18N2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.15
• IUPAC Name: 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene
• SMILES: c1ccc2c(c1)Cc1ccc3c(c1-2)-c1ccc2c4ccccc4n4ccnc4c2c1C3
• InChI: InChI=1S/C29H18N2/c1-2-6-20-17(5-1)15-18-9-10-19-16-24-23(27(19)26(18)20)12-11-22-21-7-3-4-8-25(21)31-14-13-30-29(31)28(22)24/h1-14H,15-16H2
• InChIKey: FTYRDYDOPUMFIL-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene?

The IUPAC name of 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene (CID 161060801) is 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene.

What is the SMILES notation for 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene?

The canonical SMILES for 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)-c1ccc2c4ccccc4n4ccnc4c2c1C3.

What is the InChIKey of 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene?

The InChIKey is FTYRDYDOPUMFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2/c1-2-6-20-17(5-1)15-18-9-10-19-16-24-23(27(19)26(18)20)12-11-22-21-7-3-4-8-25(21)31-14-13-30-29(31)28(22)24/h1-14H,15-16H2.

What are the key properties of 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene?

4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene has a molecular weight of 394.48 g/mol, XLogP of 6.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-diazaoctacyclo[15.14.0.02,14.03,7.08,13.018,30.019,27.020,25]hentriaconta-1(17),2(14),3,5,8,10,12,15,18(30),19(27),20,22,24,28-tetradecaene is sourced from PubChem (CID 161060801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).