[17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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

C65H66FN3SSi+2 — CID 174080270

About [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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

[17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 174080270) has the molecular formula C65H66FN3SSi+2 and a molecular weight of 968.42 g/mol. Its IUPAC name is [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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: [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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: 174080270
• Molecular Formula: C65H66FN3SSi+2
• Molecular Weight: 968.42 g/mol
• Exact Mass: 967.47
• IUPAC Name: [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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(sc5cc(-c6ccc(-c7ccc(F)cc7)cc6)ccc54)c3-c3n1c1cccc(CC(C)CC)c1[n+]3CC1=CC(C(C)C)[C@H]1C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12
• InChI: InChI=1S/C65H66FN3SSi/c1-10-40(4)34-48-14-13-17-59-63(48)68(37-49-35-57(39(2)3)41(49)5)65-61-46(24-31-55-52-15-11-12-16-53(52)58-33-29-51(71(7,8)9)38-67(58)62(55)42(6)69(59)65)25-32-56-54-30-26-47(36-60(54)70-64(56)61)45-20-18-43(19-21-45)44-22-27-50(66)28-23-44/h11-23,25-30,32-33,35-36,38-41,55,57,62H,6,10,24,31,34,37H2,1-5,7-9H3/q+2/t40?,41-,55?,57?,62?/m0/s1
• InChIKey: QYNNRERIFOAFHJ-YNTKMZBTSA-N
• XLogP: 16.13
• TPSA: 12.69 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.42
LogP ≤ 5	16.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 174080270) is [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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(sc5cc(-c6ccc(-c7ccc(F)cc7)cc6)ccc54)c3-c3n1c1cccc(CC(C)CC)c1[n+]3CC1=CC(C(C)C)[C@H]1C)c1ccccc1-c1ccc([Si](C)(C)C)c[n+]12.

What is the InChIKey of [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 QYNNRERIFOAFHJ-YNTKMZBTSA-N. The full InChI is InChI=1S/C65H66FN3SSi/c1-10-40(4)34-48-14-13-17-59-63(48)68(37-49-35-57(39(2)3)41(49)5)65-61-46(24-31-55-52-15-11-12-16-53(52)58-33-29-51(71(7,8)9)38-67(58)62(55)42(6)69(59)65)25-32-56-54-30-26-47(36-60(54)70-64(56)61)45-20-18-43(19-21-45)44-22-27-50(66)28-23-44/h11-23,25-30,32-33,35-36,38-41,55,57,62H,6,10,24,31,34,37H2,1-5,7-9H3/q+2/t40?,41-,55?,57?,62?/m0/s1.

What are the key properties of [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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?

[17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 968.42 g/mol, XLogP of 16.13, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [17-[4-(4-fluorophenyl)phenyl]-8-(2-methylbutyl)-2-methylidene-10-[[(4R)-4-methyl-3-propan-2-ylcyclobuten-1-yl]methyl]-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 174080270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).