4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

C39H26N6O+2 — CID 157074851

About 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene

4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (PubChem CID 157074851) has the molecular formula C39H26N6O+2 and a molecular weight of 594.68 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
• PubChem CID: 157074851
• Molecular Formula: C39H26N6O+2
• Molecular Weight: 594.68 g/mol
• Exact Mass: 594.22
• IUPAC Name: 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1nc2n(n1)C13c4c(ccc5c6ccccc6n(c45)-c4cccc[n+]41)Oc1cccc-2[n+]13
• InChI: InChI=1S/C39H26N6O/c1-23-21-26(25-11-4-3-5-12-25)22-24(2)34(23)37-40-38-30-15-10-17-33-44(30)39(45(38)41-37)35-31(46-33)19-18-28-27-13-6-7-14-29(27)43(36(28)35)32-16-8-9-20-42(32)39/h3-22H,1-2H3/q+2
• InChIKey: DKOFYMALMZVUDX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 52.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.68
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The IUPAC name of 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene (CID 157074851) is 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(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-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is Cc1cc(-c2ccccc2)cc(C)c1-c1nc2n(n1)C13c4c(ccc5c6ccccc6n(c45)-c4cccc[n+]41)Oc1cccc-2[n+]13.

What is the InChIKey of 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

The InChIKey is DKOFYMALMZVUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N6O/c1-23-21-26(25-11-4-3-5-12-25)22-24(2)34(23)37-40-38-30-15-10-17-33-44(30)39(45(38)41-37)35-31(46-33)19-18-28-27-13-6-7-14-29(27)43(36(28)35)32-16-8-9-20-42(32)39/h3-22H,1-2H3/q+2.

What are the key properties of 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene?

4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene has a molecular weight of 594.68 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-2,3,5,23-tetraza-29,32-diazonianonacyclo[14.13.2.11,7.02,6.013,30.017,22.023,31.024,29.011,32]dotriaconta-3,5,7(32),8,10,13(30),14,16(31),17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 157074851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).