[10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane

C67H58FN3SSi+2 — CID 174073885

About [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane

[10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane (PubChem CID 174073885) has the molecular formula C67H58FN3SSi+2 and a molecular weight of 984.37 g/mol. Its IUPAC name is [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
• PubChem CID: 174073885
• Molecular Formula: C67H58FN3SSi+2
• Molecular Weight: 984.37 g/mol
• Exact Mass: 983.41
• IUPAC Name: [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
• SMILES: C=C1C2C(CCc3ccc4c(sc5cc(-c6ccc(F)cc6)ccc54)c3-c3n(-c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C67H58FN3SSi/c1-42-63-54(51-22-14-15-23-52(51)58-37-33-50(41-69(58)63)73(5,6)7)35-28-46-29-36-55-53-34-30-47(43-26-31-49(68)32-27-43)38-61(53)72-65(55)62(46)66-70(42)59-24-16-17-25-60(59)71(66)64-56(44-18-10-8-11-19-44)39-48(67(2,3)4)40-57(64)45-20-12-9-13-21-45/h8-27,29-34,36-41,54,63H,1,28,35H2,2-7H3/q+2
• InChIKey: HOHJHBQDEGWNMQ-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.37
LogP ≤ 5	16.65
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 [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane?

The IUPAC name of [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane (CID 174073885) is [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane.

What is the SMILES notation for [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane?

The canonical SMILES for [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane is C=C1C2C(CCc3ccc4c(sc5cc(-c6ccc(F)cc6)ccc54)c3-c3n(-c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4ccccc4[n+]31)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.

What is the InChIKey of [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane?

The InChIKey is HOHJHBQDEGWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H58FN3SSi/c1-42-63-54(51-22-14-15-23-52(51)58-37-33-50(41-69(58)63)73(5,6)7)35-28-46-29-36-55-53-34-30-47(43-26-31-49(68)32-27-43)38-61(53)72-65(55)62(46)66-70(42)59-24-16-17-25-60(59)71(66)64-56(44-18-10-8-11-19-44)39-48(67(2,3)4)40-57(64)45-20-12-9-13-21-45/h8-27,29-34,36-41,54,63H,1,28,35H2,2-7H3/q+2.

What are the key properties of [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane?

[10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane has a molecular weight of 984.37 g/mol, XLogP of 16.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(4-tert-butyl-2,6-diphenylphenyl)-17-(4-fluorophenyl)-2-methylidene-14-thia-10-aza-3,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-3(11),4,6,8,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane is sourced from PubChem (CID 174073885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).