[2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C66H58FN3OSi+2 — CID 167355139

IUPAC[2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-n2c3[n+](c4ccccc42)C2(c4cc(F)ccc4-c4cc(C(C)(C)C)c([Si](C)(C)C)c[n+]42)c2cc4oc5cc(-c6ccccc6)ccc5c4cc2-3)c(-c2ccccc2)c1
InChIInChI=1S/C66H58FN3OSi/c1-64(2,3)45-34-49(42-23-15-11-16-24-42)62(50(35-45)43-25-17-12-18-26-43)69-56-27-19-20-28-57(56)70-63(69)52-37-51-47-31-29-44(41-21-13-10-14-22-41)33-59(47)71-60(51)39-54(52)66(70)53-36-46(67)30-32-48(53)58-38-55(65(4,5)6)61(40-68(58)66)72(7,8)9/h10-40H,1-9H3/q+2
InChIKeyGPLSWVKHLZMBPO-UHFFFAOYSA-N
MW956.29 g/mol
LogP15.64
Rot. Bonds5

About [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167355139) has the molecular formula C66H58FN3OSi+2 and a molecular weight of 956.29 g/mol. Its IUPAC name is [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

Compound Name[2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID167355139
Molecular FormulaC66H58FN3OSi+2
Molecular Weight956.29 g/mol
Exact Mass955.43
IUPAC Name[2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCC(C)(C)c1cc(-c2ccccc2)c(-n2c3[n+](c4ccccc42)C2(c4cc(F)ccc4-c4cc(C(C)(C)C)c([Si](C)(C)C)c[n+]42)c2cc4oc5cc(-c6ccccc6)ccc5c4cc2-3)c(-c2ccccc2)c1
InChIInChI=1S/C66H58FN3OSi/c1-64(2,3)45-34-49(42-23-15-11-16-24-42)62(50(35-45)43-25-17-12-18-26-43)69-56-27-19-20-28-57(56)70-63(69)52-37-51-47-31-29-44(41-21-13-10-14-22-41)33-59(47)71-60(51)39-54(52)66(70)53-36-46(67)30-32-48(53)58-38-55(65(4,5)6)61(40-68(58)66)72(7,8)9/h10-40H,1-9H3/q+2
InChIKeyGPLSWVKHLZMBPO-UHFFFAOYSA-N
XLogP15.64
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.29
LogP ≤ 515.64
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 [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane with MolForge

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Related Compounds

7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;iridium
CID 59358466
7-(8-carbazol-9-yldibenzofuran-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-[4-(2-methylbutoxy)phenyl]pent-3-en-2-one;platinum
CID 59359359
7-[8-(4-Fluorocarbazol-9-yl)dibenzofuran-4-yl]-10-phenylindolo[1,2-a]benzimidazole
CID 121419656
2-[8-(4-Fluorocarbazol-9-yl)dibenzofuran-2-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 121419657
9-(8-Carbazol-9-yldibenzofuran-2-yl)-3-(1-methylbenzimidazol-5-yl)-6-(trifluoromethyl)carbazole
CID 134343668
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
CID 147054538
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-phenylimidazol-1-ium
CID 147064190
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 147196961
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
CID 148182732
1-[2,6-Di(propan-2-yl)phenyl]-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium
CID 148273320

Frequently Asked Questions

What is the IUPAC name of [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The IUPAC name of [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167355139) is [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.
What is the SMILES notation for [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The canonical SMILES for [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is CC(C)(C)c1cc(-c2ccccc2)c(-n2c3[n+](c4ccccc42)C2(c4cc(F)ccc4-c4cc(C(C)(C)C)c([Si](C)(C)C)c[n+]42)c2cc4oc5cc(-c6ccccc6)ccc5c4cc2-3)c(-c2ccccc2)c1.
What is the InChIKey of [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is GPLSWVKHLZMBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H58FN3OSi/c1-64(2,3)45-34-49(42-23-15-11-16-24-42)62(50(35-45)43-25-17-12-18-26-43)69-56-27-19-20-28-57(56)70-63(69)52-37-51-47-31-29-44(41-21-13-10-14-22-41)33-59(47)71-60(51)39-54(52)66(70)53-36-46(67)30-32-48(53)58-38-55(65(4,5)6)61(40-68(58)66)72(7,8)9/h10-40H,1-9H3/q+2.
What are the key properties of [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 956.29 g/mol, XLogP of 15.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2'-tert-butyl-22-(4-tert-butyl-2,6-diphenylphenyl)-8'-fluoro-7-phenylspiro[10-oxa-22-aza-15-azoniahexacyclo[11.10.0.03,11.04,9.015,23.016,21]tricosa-1(13),2,4(9),5,7,11,15(23),16,18,20-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167355139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).