[7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

C64H50F3N3SSi+2 — CID 174080196

IUPAC[7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CCC1C(C2c3ccc4c(sc5ccc(-c6ccc(C(F)(F)F)cc6)cc54)c3-c3n(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C64H50F3N3SSi/c1-5-16-56-59(49-22-13-12-21-48(49)53-35-31-46(39-68(53)56)72(2,3)4)61-51-34-33-50-52-37-43(41-25-29-45(30-26-41)64(65,66)67)28-36-58(52)71-62(50)60(51)63-69(54-23-14-15-24-55(54)70(61)63)57-38-44(40-17-8-6-9-18-40)27-32-47(57)42-19-10-7-11-20-42/h5-15,17-39,56,59,61H,1,16H2,2-4H3/q+2
InChIKeyDWBGKBQZLIDLTP-UHFFFAOYSA-N
MW978.27 g/mol
LogP16.29
Rot. Bonds8

About [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane

[7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (PubChem CID 174080196) has the molecular formula C64H50F3N3SSi+2 and a molecular weight of 978.27 g/mol. Its IUPAC name is [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.

Molecular Properties

Compound Name[7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
PubChem CID174080196
Molecular FormulaC64H50F3N3SSi+2
Molecular Weight978.27 g/mol
Exact Mass977.34
IUPAC Name[7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane
SMILESC=CCC1C(C2c3ccc4c(sc5ccc(-c6ccc(C(F)(F)F)cc6)cc54)c3-c3n(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21
InChIInChI=1S/C64H50F3N3SSi/c1-5-16-56-59(49-22-13-12-21-48(49)53-35-31-46(39-68(53)56)72(2,3)4)61-51-34-33-50-52-37-43(41-25-29-45(30-26-41)64(65,66)67)28-36-58(52)71-62(50)60(51)63-69(54-23-14-15-24-55(54)70(61)63)57-38-44(40-17-8-6-9-18-40)27-32-47(57)42-19-10-7-11-20-42/h5-15,17-39,56,59,61H,1,16H2,2-4H3/q+2
InChIKeyDWBGKBQZLIDLTP-UHFFFAOYSA-N
XLogP16.29
TPSA12.69 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.27
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The IUPAC name of [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane (CID 174080196) is [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane.
What is the SMILES notation for [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The canonical SMILES for [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is C=CCC1C(C2c3ccc4c(sc5ccc(-c6ccc(C(F)(F)F)cc6)cc54)c3-c3n(-c4cc(-c5ccccc5)ccc4-c4ccccc4)c4ccccc4[n+]32)c2ccccc2-c2ccc([Si](C)(C)C)c[n+]21.
What is the InChIKey of [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
The InChIKey is DWBGKBQZLIDLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50F3N3SSi/c1-5-16-56-59(49-22-13-12-21-48(49)53-35-31-46(39-68(53)56)72(2,3)4)61-51-34-33-50-52-37-43(41-25-29-45(30-26-41)64(65,66)67)28-36-58(52)71-62(50)60(51)63-69(54-23-14-15-24-55(54)70(61)63)57-38-44(40-17-8-6-9-18-40)27-32-47(57)42-19-10-7-11-20-42/h5-15,17-39,56,59,61H,1,16H2,2-4H3/q+2.
What are the key properties of [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane?
[7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane has a molecular weight of 978.27 g/mol, XLogP of 16.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[22-(2,5-diphenylphenyl)-7-[4-(trifluoromethyl)phenyl]-3-thia-22-aza-15-azoniahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4(9),5,7,11,15(23),16,18,20-decaen-14-yl]-6-prop-2-enyl-6,7-dihydrobenzo[a]quinolizin-5-ium-3-yl]-trimethylsilane is sourced from PubChem (CID 174080196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).