5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene

C39H26N4O2+2 — CID 158433506

About 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene

5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene (PubChem CID 158433506) has the molecular formula C39H26N4O2+2 and a molecular weight of 582.66 g/mol. Its IUPAC name is 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene.

Molecular Properties

• Compound Name: 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
• PubChem CID: 158433506
• Molecular Formula: C39H26N4O2+2
• Molecular Weight: 582.66 g/mol
• Exact Mass: 582.20
• IUPAC Name: 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene
• SMILES: C[N+]1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3
• InChI: InChI=1S/C39H26N4O2/c1-40-37(26-21-19-25(20-22-26)24-10-3-2-4-11-24)45-38-39-34-30(15-7-17-32(34)44-33-18-8-16-31(35(33)39)43(38)40)42-29-14-6-5-12-27(29)28-13-9-23-41(39)36(28)42/h2-23,38H,1H3/q+2
• InChIKey: FPOSNFQYKXQJOH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 33.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.66
LogP ≤ 5	7.13
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 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

The IUPAC name of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene (CID 158433506) is 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene.

What is the SMILES notation for 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

The canonical SMILES for 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene is C[N+]1=C(c2ccc(-c3ccccc3)cc2)OC2N1c1cccc3c1C21c2c(cccc2-n2c4ccccc4c4ccc[n+]1c42)O3.

What is the InChIKey of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

The InChIKey is FPOSNFQYKXQJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N4O2/c1-40-37(26-21-19-25(20-22-26)24-10-3-2-4-11-24)45-38-39-34-30(15-7-17-32(34)44-33-18-8-16-31(35(33)39)43(38)40)42-29-14-6-5-12-27(29)28-13-9-23-41(39)36(28)42/h2-23,38H,1H3/q+2.

What are the key properties of 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene?

5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene has a molecular weight of 582.66 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-(4-phenylphenyl)-3,12-dioxa-6,18-diaza-5,29-diazonianonacyclo[15.12.1.11,7.118,25.02,6.013,30.019,24.011,32.029,31]dotriaconta-4,7(32),8,10,13,15,17(30),19,21,23,25(31),26,28-tridecaene is sourced from PubChem (CID 158433506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).