[11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

C68H68FN3SSi+2 — CID 174073902

About [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

[11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (PubChem CID 174073902) has the molecular formula C68H68FN3SSi+2 and a molecular weight of 1006.46 g/mol. Its IUPAC name is [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
• PubChem CID: 174073902
• Molecular Formula: C68H68FN3SSi+2
• Molecular Weight: 1006.46 g/mol
• Exact Mass: 1005.49
• IUPAC Name: [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
• SMILES: C=C1CC2C(CCc3ccc4c(sc5cc(-c6ccc(-c7ccc(F)cc7)cc6)ccc54)c3-c3n(-c4c(C(C)C)cc(C(C)(C)C)cc4C(C)C)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C68H68FN3SSi/c1-41(2)57-38-49(68(6,7)8)39-58(42(3)4)65(57)72-61-19-15-14-18-60(61)71-43(5)36-62-54(52-16-12-13-17-53(52)59-35-31-51(40-70(59)62)74(9,10)11)32-26-47-27-34-56-55-33-28-48(37-63(55)73-66(56)64(47)67(71)72)46-22-20-44(21-23-46)45-24-29-50(69)30-25-45/h12-25,27-31,33-35,37-42,54,62H,5,26,32,36H2,1-4,6-11H3/q+2
• InChIKey: ZSJHEGQPBWZMPQ-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.46
LogP ≤ 5	17.62
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 [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The IUPAC name of [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (CID 174073902) is [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

What is the SMILES notation for [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The canonical SMILES for [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is C=C1CC2C(CCc3ccc4c(sc5cc(-c6ccc(-c7ccc(F)cc7)cc6)ccc54)c3-c3n(-c4c(C(C)C)cc(C(C)(C)C)cc4C(C)C)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.

What is the InChIKey of [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

The InChIKey is ZSJHEGQPBWZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68FN3SSi/c1-41(2)57-38-49(68(6,7)8)39-58(42(3)4)65(57)72-61-19-15-14-18-60(61)71-43(5)36-62-54(52-16-12-13-17-53(52)59-35-31-51(40-70(59)62)74(9,10)11)32-26-47-27-34-56-55-33-28-48(37-63(55)73-66(56)64(47)67(71)72)46-22-20-44(21-23-46)45-24-29-50(69)30-25-45/h12-25,27-31,33-35,37-42,54,62H,5,26,32,36H2,1-4,6-11H3/q+2.

What are the key properties of [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?

[11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane has a molecular weight of 1006.46 g/mol, XLogP of 17.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[4-tert-butyl-2,6-di(propan-2-yl)phenyl]-18-[4-(4-fluorophenyl)phenyl]-3-methylidene-15-thia-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(21),17,19,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174073902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).