2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene

C29H18N2 — CID 159088060

About 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene

2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene (PubChem CID 159088060) has the molecular formula C29H18N2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene.

Molecular Properties

• Compound Name: 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
• PubChem CID: 159088060
• Molecular Formula: C29H18N2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.15
• IUPAC Name: 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene
• SMILES: c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1nc2c4ccccc4c4ccccc4n2c1-3
• InChI: InChI=1S/C29H18N2/c1-2-8-19-17(7-1)15-18-13-14-22-24(27(18)19)16-25-28(22)31-26-12-6-5-10-21(26)20-9-3-4-11-23(20)29(31)30-25/h1-14H,15-16H2
• InChIKey: IWVCGQAXLQOJFJ-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 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?

The IUPAC name of 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene (CID 159088060) is 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene.

What is the SMILES notation for 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?

The canonical SMILES for 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene is c1ccc2c(c1)Cc1ccc3c(c1-2)Cc1nc2c4ccccc4c4ccccc4n2c1-3.

What is the InChIKey of 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?

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

What are the key properties of 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene?

2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-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 2,16-diazaoctacyclo[15.14.0.02,15.03,8.09,14.019,31.020,28.021,26]hentriaconta-1(17),3,5,7,9,11,13,15,19(31),20(28),21,23,25,29-tetradecaene is sourced from PubChem (CID 159088060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).