[31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

C54H49N3OSi+2 — CID 174073716

About [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

[31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (PubChem CID 174073716) has the molecular formula C54H49N3OSi+2 and a molecular weight of 784.09 g/mol. Its IUPAC name is [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
• PubChem CID: 174073716
• Molecular Formula: C54H49N3OSi+2
• Molecular Weight: 784.09 g/mol
• Exact Mass: 783.36
• IUPAC Name: [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
• SMILES: C=C1C[n+]2c(n(-c3cccc(-c4ccccc4)c3)c3ccccc32)-c2c(ccc3c2oc2ccccc23)CCC2c3cc(C)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]3C12
• InChI: InChI=1S/C54H49N3OSi/c1-34-23-26-41-45(29-34)43-27-24-38-25-28-44-42-19-10-13-22-49(42)58-53(44)51(38)54-56(32-36(3)52(43)55-33-50(59(4,5)6)35(2)30-48(41)55)46-20-11-12-21-47(46)57(54)40-18-14-17-39(31-40)37-15-8-7-9-16-37/h7-23,25-26,28-31,33,43,52H,3,24,27,32H2,1-2,4-6H3/q+2
• InChIKey: MWZHOHWMXNRPKY-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 25.83 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.09
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The IUPAC name of [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (CID 174073716) is [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

What is the SMILES notation for [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The canonical SMILES for [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is C=C1C[n+]2c(n(-c3cccc(-c4ccccc4)c3)c3ccccc32)-c2c(ccc3c2oc2ccccc23)CCC2c3cc(C)ccc3-c3cc(C)c([Si](C)(C)C)c[n+]3C12.

What is the InChIKey of [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The InChIKey is MWZHOHWMXNRPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N3OSi/c1-34-23-26-41-45(29-34)43-27-24-38-25-28-44-42-19-10-13-22-49(42)58-53(44)51(38)54-56(32-36(3)52(43)55-33-50(59(4,5)6)35(2)30-48(41)55)46-20-11-12-21-47(46)57(54)40-18-14-17-39(31-40)37-15-8-7-9-16-37/h7-23,25-26,28-31,33,43,52H,3,24,27,32H2,1-2,4-6H3/q+2.

What are the key properties of [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

[31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane has a molecular weight of 784.09 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [31,37-dimethyl-2-methylidene-11-(3-phenylphenyl)-15-oxa-11-aza-4,40-diazonianonacyclo[26.12.0.04,12.05,10.013,25.014,22.016,21.029,34.035,40]tetraconta-4(12),5,7,9,13(25),14(22),16,18,20,23,29(34),30,32,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174073716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).