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

C48H44FN3SSi+2 — CID 174073879

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

[18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane (PubChem CID 174073879) has the molecular formula C48H44FN3SSi+2 and a molecular weight of 742.05 g/mol. Its IUPAC name is [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane.

Molecular Properties

• Compound Name: [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
• PubChem CID: 174073879
• Molecular Formula: C48H44FN3SSi+2
• Molecular Weight: 742.05 g/mol
• Exact Mass: 741.30
• IUPAC Name: [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane
• SMILES: C=C1C2C(CCc3ccc4c(sc5ccc(-c6ccc(F)cc6)cc54)c3-c3n1c1ccccc1[n+]3C(C)C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C48H44FN3SSi/c1-29(2)51-42-13-9-10-14-43(42)52-30(3)46-38(36-11-7-8-12-37(36)41-25-22-35(28-50(41)46)54(4,5)6)23-17-32-18-24-39-40-27-33(31-15-20-34(49)21-16-31)19-26-44(40)53-47(39)45(32)48(51)52/h7-16,18-22,24-29,38,46H,3,17,23H2,1-2,4-6H3/q+2
• InChIKey: PBVPOOMZKUEXLB-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.05
LogP ≤ 5	11.61
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 [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane?

The IUPAC name of [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane (CID 174073879) is [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(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 [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane?

The canonical SMILES for [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane is C=C1C2C(CCc3ccc4c(sc5ccc(-c6ccc(F)cc6)cc54)c3-c3n1c1ccccc1[n+]3C(C)C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.

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

The InChIKey is PBVPOOMZKUEXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44FN3SSi/c1-29(2)51-42-13-9-10-14-43(42)52-30(3)46-38(36-11-7-8-12-37(36)41-25-22-35(28-50(41)46)54(4,5)6)23-17-32-18-24-39-40-27-33(31-15-20-34(49)21-16-31)19-26-44(40)53-47(39)45(32)48(51)52/h7-16,18-22,24-29,38,46H,3,17,23H2,1-2,4-6H3/q+2.

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

[18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane has a molecular weight of 742.05 g/mol, XLogP of 11.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [18-(4-fluorophenyl)-2-methylidene-10-propan-2-yl-14-thia-3-aza-10,39-diazonianonacyclo[25.12.0.03,11.04,9.012,24.013,21.015,20.028,33.034,39]nonatriaconta-4,6,8,10,12(24),13(21),15(20),16,18,22,28,30,32,34(39),35,37-hexadecaen-37-yl]-trimethylsilane is sourced from PubChem (CID 174073879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).