2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane

C57H60N4OSi+2 — CID 174073833

About 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane

2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane (PubChem CID 174073833) has the molecular formula C57H60N4OSi+2 and a molecular weight of 845.22 g/mol. Its IUPAC name is 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane
• PubChem CID: 174073833
• Molecular Formula: C57H60N4OSi+2
• Molecular Weight: 845.22 g/mol
• Exact Mass: 844.45
• IUPAC Name: 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane
• SMILES: C=CC1=[N+](CC[Si](C)(C)C)C2CC(=C)n3c([n+](-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4cnccc43)-c3cc4c(cc3CCC2c2ccccc21)oc1ccccc14
• InChI: InChI=1S/C57H60N4OSi/c1-10-50-43-21-15-14-20-42(43)44-25-24-40-33-55-49(45-22-16-17-23-54(45)62-55)34-48(40)57-60(38(6)30-52(44)59(50)28-29-63(7,8)9)51-26-27-58-35-53(51)61(57)56-46(36(2)3)31-41(32-47(56)37(4)5)39-18-12-11-13-19-39/h10-23,26-27,31-37,44,52H,1,6,24-25,28-30H2,2-5,7-9H3/q+2
• InChIKey: YBEPGFHQNWAOME-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 37.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.22
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane?

The IUPAC name of 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane (CID 174073833) is 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane.

What is the SMILES notation for 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane?

The canonical SMILES for 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane is C=CC1=[N+](CC[Si](C)(C)C)C2CC(=C)n3c([n+](-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4cnccc43)-c3cc4c(cc3CCC2c2ccccc21)oc1ccccc14.

What is the InChIKey of 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane?

The InChIKey is YBEPGFHQNWAOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60N4OSi/c1-10-50-43-21-15-14-20-42(43)44-25-24-40-33-55-49(45-22-16-17-23-54(45)62-55)34-48(40)57-60(38(6)30-52(44)59(50)28-29-63(7,8)9)51-26-27-58-35-53(51)61(57)56-46(36(2)3)31-41(32-47(56)37(4)5)39-18-12-11-13-19-39/h10-23,26-27,31-37,44,52H,1,6,24-25,28-30H2,2-5,7-9H3/q+2.

What are the key properties of 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane?

2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane has a molecular weight of 845.22 g/mol, XLogP of 14.09, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-ethenyl-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-28-oxa-6,10-diaza-3,14-diazoniaoctacyclo[23.11.0.02,10.04,9.013,22.016,21.027,35.029,34]hexatriaconta-1(36),2,4(9),5,7,14,16,18,20,25,27(35),29,31,33-tetradecaen-14-yl]ethyl-trimethylsilane is sourced from PubChem (CID 174073833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).