9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

C39H24N4O+2 — CID 157468309

About 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (PubChem CID 157468309) has the molecular formula C39H24N4O+2 and a molecular weight of 564.65 g/mol. Its IUPAC name is 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
• PubChem CID: 157468309
• Molecular Formula: C39H24N4O+2
• Molecular Weight: 564.65 g/mol
• Exact Mass: 564.19
• IUPAC Name: 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
• SMILES: c1ccc(-c2ccc(-c3cc4c5c(c3)-n3ccc[n+]3C53c5c(ccc6c7ccccc7n(c56)-c5cccc[n+]53)O4)cc2)cc1
• InChI: InChI=1S/C39H24N4O/c1-2-9-25(10-3-1)26-14-16-27(17-15-26)28-23-32-36-34(24-28)44-33-19-18-30-29-11-4-5-12-31(29)43-35-13-6-7-20-40(35)39(36,37(33)38(30)43)42-22-8-21-41(32)42/h1-24H/q+2
• InChIKey: PGPKTDPSJGNYDS-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.65
LogP ≤ 5	7.51
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 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The IUPAC name of 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (CID 157468309) is 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is c1ccc(-c2ccc(-c3cc4c5c(c3)-n3ccc[n+]3C53c5c(ccc6c7ccccc7n(c56)-c5cccc[n+]53)O4)cc2)cc1.

What is the InChIKey of 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The InChIKey is PGPKTDPSJGNYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4O/c1-2-9-25(10-3-1)26-14-16-27(17-15-26)28-23-32-36-34(24-28)44-33-19-18-30-29-11-4-5-12-31(29)43-35-13-6-7-20-40(35)39(36,37(33)38(30)43)42-22-8-21-41(32)42/h1-24H/q+2.

What are the key properties of 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene has a molecular weight of 564.65 g/mol, XLogP of 7.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-phenylphenyl)-12-oxa-6,23-diaza-2,29-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-2,4,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 157468309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).