4-methyl-3-(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

C40H26N4O+2 — CID 159018295

About 4-methyl-3-(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

4-methyl-3-(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 159018295) has the molecular formula C40H26N4O+2 and a molecular weight of 578.68 g/mol. Its IUPAC name is 4-methyl-3-(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: 4-methyl-3-(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: 159018295
• Molecular Formula: C40H26N4O+2
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.21
• IUPAC Name: 4-methyl-3-(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: Cc1cn2[n+](c1-c1ccc(-c3ccccc3)cc1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13
• InChI: InChI=1S/C40H26N4O/c1-25-24-42-32-14-9-15-33-36(32)40(44(42)38(25)28-19-17-27(18-20-28)26-10-3-2-4-11-26)37-34(45-33)22-21-30-29-12-5-6-13-31(29)43(39(30)37)35-16-7-8-23-41(35)40/h2-24H,1H3/q+2
• InChIKey: PGKLBTMURRQZIZ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	7.82
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 4-methyl-3-(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 4-methyl-3-(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 159018295) is 4-methyl-3-(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 4-methyl-3-(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 4-methyl-3-(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 Cc1cn2[n+](c1-c1ccc(-c3ccccc3)cc1)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.

What is the InChIKey of 4-methyl-3-(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 PGKLBTMURRQZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-25-24-42-32-14-9-15-33-36(32)40(44(42)38(25)28-19-17-27(18-20-28)26-10-3-2-4-11-26)37-34(45-33)22-21-30-29-12-5-6-13-31(29)43(39(30)37)35-16-7-8-23-41(35)40/h2-24H,1H3/q+2.

What are the key properties of 4-methyl-3-(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?

4-methyl-3-(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 578.68 g/mol, XLogP of 7.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-(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 159018295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).