4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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

C42H31N5O+2 — CID 158705379

About 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 158705379) has the molecular formula C42H31N5O+2 and a molecular weight of 621.74 g/mol. Its IUPAC name is 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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: 158705379
• Molecular Formula: C42H31N5O+2
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.25
• IUPAC Name: 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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: Cc1cc(-c2ccccc2)nc(C)c1-c1c(C)n2[n+](c1C)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13
• InChI: InChI=1S/C42H31N5O/c1-24-23-31(28-13-6-5-7-14-28)43-25(2)37(24)38-26(3)46-33-17-12-18-34-39(33)42(47(46)27(38)4)40-35(48-34)21-20-30-29-15-8-9-16-32(29)45(41(30)40)36-19-10-11-22-44(36)42/h5-23H,1-4H3/q+2
• InChIKey: CAAIPIPCFMQAAT-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 39.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 158705379) is 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 Cc1cc(-c2ccccc2)nc(C)c1-c1c(C)n2[n+](c1C)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.

What is the InChIKey of 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 CAAIPIPCFMQAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N5O/c1-24-23-31(28-13-6-5-7-14-28)43-25(2)37(24)38-26(3)46-33-17-12-18-34-39(33)42(47(46)27(38)4)40-35(48-34)21-20-30-29-15-8-9-16-32(29)45(41(30)40)36-19-10-11-22-44(36)42/h5-23H,1-4H3/q+2.

What are the key properties of 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 621.74 g/mol, XLogP of 8.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethyl-6-phenyl-3-pyridinyl)-3,5-dimethyl-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 158705379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).