[23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium

C60H64FN3OSi+2 — CID 174080157

IUPAC[23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium
SMILESC=C(C)C1CCc2ccc3c(oc4cc(-c5ccc(F)cc5)ccc43)c2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C(=C)C1[N+](=C)/C=C(\CC)[Si](C)(C)C
InChIInChI=1S/C60H64FN3OSi/c1-13-47(66(10,11)12)36-62(9)57-40(8)63-53-21-17-18-22-54(53)64(58-51(38(4)5)33-45(34-52(58)39(6)7)41-19-15-14-16-20-41)60(63)56-43(25-30-48(57)37(2)3)26-32-50-49-31-27-44(35-55(49)65-59(50)56)42-23-28-46(61)29-24-42/h14-24,26-29,31-36,38-39,48,57H,2,8-9,13,25,30H2,1,3-7,10-12H3/q+2/b47-36+
InChIKeySKQXXGIYDTTXAW-IKMKZWGMSA-N
MW890.28 g/mol
LogP16.07
Rot. Bonds10

About [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium

[23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium (PubChem CID 174080157) has the molecular formula C60H64FN3OSi+2 and a molecular weight of 890.28 g/mol. Its IUPAC name is [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium.

Molecular Properties

Compound Name[23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium
PubChem CID174080157
Molecular FormulaC60H64FN3OSi+2
Molecular Weight890.28 g/mol
Exact Mass889.48
IUPAC Name[23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium
SMILESC=C(C)C1CCc2ccc3c(oc4cc(-c5ccc(F)cc5)ccc43)c2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C(=C)C1[N+](=C)/C=C(\CC)[Si](C)(C)C
InChIInChI=1S/C60H64FN3OSi/c1-13-47(66(10,11)12)36-62(9)57-40(8)63-53-21-17-18-22-54(53)64(58-51(38(4)5)33-45(34-52(58)39(6)7)41-19-15-14-16-20-41)60(63)56-43(25-30-48(57)37(2)3)26-32-50-49-31-27-44(35-55(49)65-59(50)56)42-23-28-46(61)29-24-42/h14-24,26-29,31-36,38-39,48,57H,2,8-9,13,25,30H2,1,3-7,10-12H3/q+2/b47-36+
InChIKeySKQXXGIYDTTXAW-IKMKZWGMSA-N
XLogP16.07
TPSA24.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.28
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium?
The IUPAC name of [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium (CID 174080157) is [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium.
What is the SMILES notation for [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium?
The canonical SMILES for [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium is C=C(C)C1CCc2ccc3c(oc4cc(-c5ccc(F)cc5)ccc43)c2-c2n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)c3ccccc3[n+]2C(=C)C1[N+](=C)/C=C(\CC)[Si](C)(C)C.
What is the InChIKey of [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium?
The InChIKey is SKQXXGIYDTTXAW-IKMKZWGMSA-N. The full InChI is InChI=1S/C60H64FN3OSi/c1-13-47(66(10,11)12)36-62(9)57-40(8)63-53-21-17-18-22-54(53)64(58-51(38(4)5)33-45(34-52(58)39(6)7)41-19-15-14-16-20-41)60(63)56-43(25-30-48(57)37(2)3)26-32-50-49-31-27-44(35-55(49)65-59(50)56)42-23-28-46(61)29-24-42/h14-24,26-29,31-36,38-39,48,57H,2,8-9,13,25,30H2,1,3-7,10-12H3/q+2/b47-36+.
What are the key properties of [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium?
[23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium has a molecular weight of 890.28 g/mol, XLogP of 16.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [23-(4-fluorophenyl)-11-methylidene-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-13-prop-1-en-2-yl-26-oxa-3-aza-10-azoniahexacyclo[14.11.0.02,10.04,9.019,27.020,25]heptacosa-1(16),2(10),4,6,8,17,19(27),20(25),21,23-decaen-12-yl]-methylidene-[(E)-2-trimethylsilylbut-1-enyl]azanium is sourced from PubChem (CID 174080157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).