26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene

C45H36AsN3O+2 — CID 158548732

About 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene

26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene (PubChem CID 158548732) has the molecular formula C45H36AsN3O+2 and a molecular weight of 709.73 g/mol. Its IUPAC name is 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene
• PubChem CID: 158548732
• Molecular Formula: C45H36AsN3O+2
• Molecular Weight: 709.73 g/mol
• Exact Mass: 709.21
• IUPAC Name: 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c(c21)[As](c1ccccc1-4)c1cc(C(C)(C)C)cc[n+]13
• InChI: InChI=1S/C45H36AsN3O/c1-27-22-30(29-12-7-6-8-13-29)23-28(2)40(27)31-25-48-36-16-11-17-37-41(36)45(49(48)26-31)42-38(50-37)19-18-34-33-14-9-10-15-35(33)46(43(34)42)39-24-32(44(3,4)5)20-21-47(39)45/h6-26H,1-5H3/q+2
• InChIKey: GUIOAQXOHNVRKG-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 21.92 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene?

The IUPAC name of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene (CID 158548732) is 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene.

What is the SMILES notation for 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene?

The canonical SMILES for 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene is Cc1cc(-c2ccccc2)cc(C)c1-c1cn2[n+](c1)C13c4c(cccc4-2)Oc2ccc4c(c21)[As](c1ccccc1-4)c1cc(C(C)(C)C)cc[n+]13.

What is the InChIKey of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene?

The InChIKey is GUIOAQXOHNVRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36AsN3O/c1-27-22-30(29-12-7-6-8-13-29)23-28(2)40(27)31-25-48-36-16-11-17-37-41(36)45(49(48)26-31)42-38(50-37)19-18-34-33-14-9-10-15-35(33)46(43(34)42)39-24-32(44(3,4)5)20-21-47(39)45/h6-26H,1-5H3/q+2.

What are the key properties of 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene?

26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene has a molecular weight of 709.73 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-4-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,29-diazonia-23-arsanonacyclo[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(29),25,27-tetradecaene is sourced from PubChem (CID 158548732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).