7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C60H78N2O4Si2 — CID 102488395

About 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 102488395) has the molecular formula C60H78N2O4Si2 and a molecular weight of 947.47 g/mol. Its IUPAC name is 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 102488395
• Molecular Formula: C60H78N2O4Si2
• Molecular Weight: 947.47 g/mol
• Exact Mass: 946.55
• IUPAC Name: 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(C#C[Si](C)(C)C)cc5c6c(ccc(c7c(C#C[Si](C)(C)C)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O
• InChI: InChI=1S/C60H78N2O4Si2/c1-11-15-19-23-27-43(28-24-20-16-12-2)61-57(63)47-33-31-45-52-42(36-38-68(8,9)10)40-50-54-48(58(64)62(60(50)66)44(29-25-21-17-13-3)30-26-22-18-14-4)34-32-46(56(52)54)51-41(35-37-67(5,6)7)39-49(59(61)65)53(47)55(45)51/h31-34,39-40,43-44H,11-30H2,1-10H3
• InChIKey: UQCYRUXPUNOUAV-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.47
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 102488395) is 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4c(C#C[Si](C)(C)C)cc5c6c(ccc(c7c(C#C[Si](C)(C)C)cc(c2c37)C1=O)c64)C(=O)N(C(CCCCCC)CCCCCC)C5=O.

What is the InChIKey of 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is UQCYRUXPUNOUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H78N2O4Si2/c1-11-15-19-23-27-43(28-24-20-16-12-2)61-57(63)47-33-31-45-52-42(36-38-68(8,9)10)40-50-54-48(58(64)62(60(50)66)44(29-25-21-17-13-3)30-26-22-18-14-4)34-32-46(56(52)54)51-41(35-37-67(5,6)7)39-49(59(61)65)53(47)55(45)51/h31-34,39-40,43-44H,11-30H2,1-10H3.

What are the key properties of 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 947.47 g/mol, XLogP of 16.01, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-di(tridecan-7-yl)-11,22-bis(2-trimethylsilylethynyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102488395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).