3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene

C39H27N5+2 — CID 158227116

About 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene

3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene (PubChem CID 158227116) has the molecular formula C39H27N5+2 and a molecular weight of 565.68 g/mol. Its IUPAC name is 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene
• PubChem CID: 158227116
• Molecular Formula: C39H27N5+2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.23
• IUPAC Name: 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene
• SMILES: Cc1cc(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2cc(-c3ccc(-c4ccccc4)cc3)c[n+]21
• InChI: InChI=1S/C39H27N5/c1-24-21-25(2)44-39-36-33(40-22-29(23-41(39)40)28-17-15-27(16-18-28)26-9-4-3-5-10-26)13-8-14-34(36)42-32-12-7-6-11-30(32)31-19-20-35(43(24)44)37(39)38(31)42/h3-23H,1-2H3/q+2
• InChIKey: CPWBVQNFOGWPET-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 22.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene?

The IUPAC name of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene (CID 158227116) is 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene.

What is the SMILES notation for 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene?

The canonical SMILES for 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene is Cc1cc(C)[n+]2n1-c1ccc3c4ccccc4n4c3c1C21c2c-4cccc2-n2cc(-c3ccc(-c4ccccc4)cc3)c[n+]21.

What is the InChIKey of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene?

The InChIKey is CPWBVQNFOGWPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5/c1-24-21-25(2)44-39-36-33(40-22-29(23-41(39)40)28-17-15-27(16-18-28)26-9-4-3-5-10-26)13-8-14-34(36)42-32-12-7-6-11-30(32)31-19-20-35(43(24)44)37(39)38(31)42/h3-23H,1-2H3/q+2.

What are the key properties of 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene?

3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene has a molecular weight of 565.68 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-25-(4-phenylphenyl)-6,17,23-triaza-2,27-diazonianonacyclo[15.10.2.11,18.02,6.07,28.010,29.011,16.023,27.022,30]triaconta-2,4,7(28),8,10(29),11,13,15,18,20,22(30),24,26-tridecaene is sourced from PubChem (CID 158227116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).