4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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

C41H29N5O+2 — CID 158615899

About 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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 158615899) has the molecular formula C41H29N5O+2 and a molecular weight of 607.72 g/mol. Its IUPAC name is 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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: 158615899
• Molecular Formula: C41H29N5O+2
• Molecular Weight: 607.72 g/mol
• Exact Mass: 607.24
• IUPAC Name: 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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: Cc1ccc(-c2ccccc2)c(C)c1-c1nn2[n+](c1C)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13
• InChI: InChI=1S/C41H29N5O/c1-24-19-20-28(27-12-5-4-6-13-27)25(2)36(24)39-26(3)45-41-37-32(46(45)42-39)16-11-17-33(37)47-34-22-21-30-29-14-7-8-15-31(29)44(40(30)38(34)41)35-18-9-10-23-43(35)41/h4-23H,1-3H3/q+2
• InChIKey: VMWSEWYGLVBYTB-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 39.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.72
LogP ≤ 5	7.83
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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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 158615899) is 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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 Cc1ccc(-c2ccccc2)c(C)c1-c1nn2[n+](c1C)C13c4c(cccc4-2)Oc2ccc4c5ccccc5n(c4c21)-c1cccc[n+]13.

What is the InChIKey of 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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 VMWSEWYGLVBYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N5O/c1-24-19-20-28(27-12-5-4-6-13-27)25(2)36(24)39-26(3)45-41-37-32(46(45)42-39)16-11-17-33(37)47-34-22-21-30-29-14-7-8-15-31(29)44(40(30)38(34)41)35-18-9-10-23-43(35)41/h4-23H,1-3H3/q+2.

What are the key properties of 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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 607.72 g/mol, XLogP of 7.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethyl-3-phenylphenyl)-3-methyl-12-oxa-5,6,23-triaza-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 158615899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).