5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene

C31H22N2 — CID 163731139

About 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene

5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene (PubChem CID 163731139) has the molecular formula C31H22N2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene
• PubChem CID: 163731139
• Molecular Formula: C31H22N2
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.18
• IUPAC Name: 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene
• SMILES: Cc1nc2c3ccccc3c3cc4c(cc3n2c1C)Cc1cc2c(cc1-4)Cc1ccccc1-2
• InChI: InChI=1S/C31H22N2/c1-17-18(2)33-30-15-22-12-21-13-26-20(11-19-7-3-4-8-23(19)26)14-27(21)28(22)16-29(30)24-9-5-6-10-25(24)31(33)32-17/h3-10,13-16H,11-12H2,1-2H3
• InChIKey: NAKAISZCTQKPMZ-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	7.40
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 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene?

The IUPAC name of 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene (CID 163731139) is 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene.

What is the SMILES notation for 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene?

The canonical SMILES for 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene is Cc1nc2c3ccccc3c3cc4c(cc3n2c1C)Cc1cc2c(cc1-4)Cc1ccccc1-2.

What is the InChIKey of 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene?

The InChIKey is NAKAISZCTQKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2/c1-17-18(2)33-30-15-22-12-21-13-26-20(11-19-7-3-4-8-23(19)26)14-27(21)28(22)16-29(30)24-9-5-6-10-25(24)31(33)32-17/h3-10,13-16H,11-12H2,1-2H3.

What are the key properties of 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene?

5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene has a molecular weight of 422.53 g/mol, XLogP of 7.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethyl-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.020,28.022,27]hentriaconta-1,3(15),5,7,9,11,13,16,18(30),19,22,24,26,28-tetradecaene is sourced from PubChem (CID 163731139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).