29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one

C48H34N3O2+3 — CID 123565528

About 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one

29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one (PubChem CID 123565528) has the molecular formula C48H34N3O2+3 and a molecular weight of 684.82 g/mol. Its IUPAC name is 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one.

Molecular Properties

• Compound Name: 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one
• PubChem CID: 123565528
• Molecular Formula: C48H34N3O2+3
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.26
• IUPAC Name: 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one
• SMILES: Cc1ccc(-c2cc3[n+]4c(c2)-c2ccccc2C42c4c(cc(-c5ccccc5)cc4-c4cccc[n+]42)-c2c4ccccc4cc[n+]2CCOC3=O)cc1
• InChI: InChI=1S/C48H34N3O2/c1-31-18-20-33(21-19-31)36-29-43-38-15-7-8-16-41(38)48-45-39(42-17-9-10-23-50(42)48)27-35(32-11-3-2-4-12-32)28-40(45)46-37-14-6-5-13-34(37)22-24-49(46)25-26-53-47(52)44(30-36)51(43)48/h2-24,27-30H,25-26H2,1H3/q+3
• InChIKey: GSLHKIQVQPPKJF-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 37.94 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one?

The IUPAC name of 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one (CID 123565528) is 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one.

What is the SMILES notation for 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one?

The canonical SMILES for 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one is Cc1ccc(-c2cc3[n+]4c(c2)-c2ccccc2C42c4c(cc(-c5ccccc5)cc4-c4cccc[n+]42)-c2c4ccccc4cc[n+]2CCOC3=O)cc1.

What is the InChIKey of 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one?

The InChIKey is GSLHKIQVQPPKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N3O2/c1-31-18-20-33(21-19-31)36-29-43-38-15-7-8-16-41(38)48-45-39(42-17-9-10-23-50(42)48)27-35(32-11-3-2-4-12-32)28-40(45)46-37-14-6-5-13-34(37)22-24-49(46)25-26-53-47(52)44(30-36)51(43)48/h2-24,27-30H,25-26H2,1H3/q+3.

What are the key properties of 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one?

29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one has a molecular weight of 684.82 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-methylphenyl)-10-phenyl-25-oxa-2,22,38-triazonianonacyclo[25.10.1.11,8.02,7.013,22.014,19.031,38.032,37.012,39]nonatriaconta-2,4,6,8(39),9,11,13(22),14,16,18,20,27,29,31(38),32,34,36-heptadecaen-26-one is sourced from PubChem (CID 123565528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).