10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene

C31H20BrN — CID 134276249

About 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene

10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 134276249) has the molecular formula C31H20BrN and a molecular weight of 486.41 g/mol. Its IUPAC name is 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene
• PubChem CID: 134276249
• Molecular Formula: C31H20BrN
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.08
• IUPAC Name: 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene
• SMILES: CC1(C)c2cc(Br)ccc2-c2ccc3c(ccc4c5cccc6c7ccccc7n(c34)c65)c21
• InChI: InChI=1S/C31H20BrN/c1-31(2)26-16-17(32)10-11-18(26)20-12-14-24-21(28(20)31)13-15-25-23-8-5-7-22-19-6-3-4-9-27(19)33(29(22)23)30(24)25/h3-16H,1-2H3
• InChIKey: UFLMHKSROMJELA-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene?

The IUPAC name of 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene (CID 134276249) is 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene.

What is the SMILES notation for 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene?

The canonical SMILES for 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene is CC1(C)c2cc(Br)ccc2-c2ccc3c(ccc4c5cccc6c7ccccc7n(c34)c65)c21.

What is the InChIKey of 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene?

The InChIKey is UFLMHKSROMJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20BrN/c1-31(2)26-16-17(32)10-11-18(26)20-12-14-24-21(28(20)31)13-15-25-23-8-5-7-22-19-6-3-4-9-27(19)33(29(22)23)30(24)25/h3-16H,1-2H3.

What are the key properties of 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene?

10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 486.41 g/mol, XLogP of 9.06, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-bromo-13,13-dimethyl-1-azaoctacyclo[17.10.1.02,18.03,15.06,14.07,12.023,30.024,29]triaconta-2(18),3(15),4,6(14),7(12),8,10,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 134276249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).