2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane

C47H54N4Si — CID 102312952

About 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane

2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane (PubChem CID 102312952) has the molecular formula C47H54N4Si and a molecular weight of 703.06 g/mol. Its IUPAC name is 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane.

Molecular Properties

• Compound Name: 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane
• PubChem CID: 102312952
• Molecular Formula: C47H54N4Si
• Molecular Weight: 703.06 g/mol
• Exact Mass: 702.41
• IUPAC Name: 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane
• SMILES: CCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5CC)c(CCCC)c4C)-c1cc2ccc(C#C[Si](C)(C)C)cc2cc1-3
• InChI: InChI=1S/C47H54N4Si/c1-10-14-16-36-29(5)40-25-46-38-23-32-19-18-31(20-21-52(7,8)9)22-33(32)24-39(38)47(51-46)26-41-30(6)37(17-15-11-2)45(49-41)28-43-35(13-4)34(12-3)42(50-43)27-44(36)48-40/h18-19,22-28,48,50H,10-17H2,1-9H3/b40-25+,41-26-,42-27-,43-28-,44-27+,45-28-,46-25-,47-26-
• InChIKey: DYSJAXFMHJYVAF-BDVIKRCKSA-N
• XLogP: 12.93
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.06
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane?

The IUPAC name of 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane (CID 102312952) is 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane.

What is the SMILES notation for 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane?

The canonical SMILES for 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane is CCCCC1=C(C)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(CC)c5CC)c(CCCC)c4C)-c1cc2ccc(C#C[Si](C)(C)C)cc2cc1-3.

What is the InChIKey of 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane?

The InChIKey is DYSJAXFMHJYVAF-BDVIKRCKSA-N. The full InChI is InChI=1S/C47H54N4Si/c1-10-14-16-36-29(5)40-25-46-38-23-32-19-18-31(20-21-52(7,8)9)22-33(32)24-39(38)47(51-46)26-41-30(6)37(17-15-11-2)45(49-41)28-43-35(13-4)34(12-3)42(50-43)27-44(36)48-40/h18-19,22-28,48,50H,10-17H2,1-9H3/b40-25+,41-26-,42-27-,43-28-,44-27+,45-28-,46-25-,47-26-.

What are the key properties of 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane?

2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane has a molecular weight of 703.06 g/mol, XLogP of 12.93, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,14-dibutyl-9,10-diethyl-4,15-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1,3,5,7,9,11,13(30),14,16,18(29),19(28),20,22,24,26-pentadecaen-23-yl)ethynyl-trimethylsilane is sourced from PubChem (CID 102312952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).