[18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

C62H56FN3SSi+2 — CID 174080182

IUPAC[18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(sc5cc(F)c(-c6ccccc6)cc54)c3-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C62H56FN3SSi/c1-39(2)33-45-35-57-48-22-14-13-21-47(48)49-31-27-44-28-32-50-52-36-51(43-19-11-8-12-20-43)53(63)37-58(52)67-61(50)60(44)62-65(40(3)34-56(49)64(57)38-59(45)68(4,5)6)54-23-15-16-24-55(54)66(62)46-29-25-42(26-30-46)41-17-9-7-10-18-41/h7-26,28-30,32,35-39,49,56H,3,27,31,33-34H2,1-2,4-6H3/q+2
InChIKeyHPFOXSAFVWCRQC-UHFFFAOYSA-N
MW922.30 g/mol
LogP15.27
Rot. Bonds6

About [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane

[18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (PubChem CID 174080182) has the molecular formula C62H56FN3SSi+2 and a molecular weight of 922.30 g/mol. Its IUPAC name is [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.

Molecular Properties

Compound Name[18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
PubChem CID174080182
Molecular FormulaC62H56FN3SSi+2
Molecular Weight922.30 g/mol
Exact Mass921.39
IUPAC Name[18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane
SMILESC=C1CC2C(CCc3ccc4c(sc5cc(F)c(-c6ccccc6)cc54)c3-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12
InChIInChI=1S/C62H56FN3SSi/c1-39(2)33-45-35-57-48-22-14-13-21-47(48)49-31-27-44-28-32-50-52-36-51(43-19-11-8-12-20-43)53(63)37-58(52)67-61(50)60(44)62-65(40(3)34-56(49)64(57)38-59(45)68(4,5)6)54-23-15-16-24-55(54)66(62)46-29-25-42(26-30-46)41-17-9-7-10-18-41/h7-26,28-30,32,35-39,49,56H,3,27,31,33-34H2,1-2,4-6H3/q+2
InChIKeyHPFOXSAFVWCRQC-UHFFFAOYSA-N
XLogP15.27
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.30
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The IUPAC name of [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane (CID 174080182) is [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane.
What is the SMILES notation for [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The canonical SMILES for [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is C=C1CC2C(CCc3ccc4c(sc5cc(F)c(-c6ccccc6)cc54)c3-c3n(-c4ccc(-c5ccccc5)cc4)c4ccccc4[n+]31)c1ccccc1-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]12.
What is the InChIKey of [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
The InChIKey is HPFOXSAFVWCRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H56FN3SSi/c1-39(2)33-45-35-57-48-22-14-13-21-47(48)49-31-27-44-28-32-50-52-36-51(43-19-11-8-12-20-43)53(63)37-58(52)67-61(50)60(44)62-65(40(3)34-56(49)64(57)38-59(45)68(4,5)6)54-23-15-16-24-55(54)66(62)46-29-25-42(26-30-46)41-17-9-7-10-18-41/h7-26,28-30,32,35-39,49,56H,3,27,31,33-34H2,1-2,4-6H3/q+2.
What are the key properties of [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane?
[18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane has a molecular weight of 922.30 g/mol, XLogP of 15.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [18-fluoro-3-methylidene-37-(2-methylpropyl)-19-phenyl-11-(4-phenylphenyl)-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),16,18,20,23,29,31,33,35(40),36,38-hexadecaen-38-yl]-trimethylsilane is sourced from PubChem (CID 174080182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).