[22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

C64H54FN3OSi+2 — CID 167356343

IUPAC[22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCc1cc(-c2ccccc2)cc(C)c1-n1c2[n+](c3ccccc31)C1(c3cc(F)c(-c4ccccc4)cc3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]31)c1ccc3c(oc4ccc(-c5ccccc5)cc43)c1-2
InChIInChI=1S/C64H54FN3OSi/c1-39(2)31-47-35-57-51-36-49(44-23-15-10-16-24-44)54(65)37-53(51)64(66(57)38-59(47)70(5,6)7)52-29-28-48-50-34-45(42-19-11-8-12-20-42)27-30-58(50)69-62(48)60(52)63-67(55-25-17-18-26-56(55)68(63)64)61-40(3)32-46(33-41(61)4)43-21-13-9-14-22-43/h8-30,32-39H,31H2,1-7H3/q+2
InChIKeyKTYQELMXNAIFJN-UHFFFAOYSA-N
MW928.24 g/mol
LogP14.86
Rot. Bonds7

About [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane

[22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (PubChem CID 167356343) has the molecular formula C64H54FN3OSi+2 and a molecular weight of 928.24 g/mol. Its IUPAC name is [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.

Molecular Properties

Compound Name[22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
PubChem CID167356343
Molecular FormulaC64H54FN3OSi+2
Molecular Weight928.24 g/mol
Exact Mass927.40
IUPAC Name[22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane
SMILESCc1cc(-c2ccccc2)cc(C)c1-n1c2[n+](c3ccccc31)C1(c3cc(F)c(-c4ccccc4)cc3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]31)c1ccc3c(oc4ccc(-c5ccccc5)cc43)c1-2
InChIInChI=1S/C64H54FN3OSi/c1-39(2)31-47-35-57-51-36-49(44-23-15-10-16-24-44)54(65)37-53(51)64(66(57)38-59(47)70(5,6)7)52-29-28-48-50-34-45(42-19-11-8-12-20-42)27-30-58(50)69-62(48)60(52)63-67(55-25-17-18-26-56(55)68(63)64)61-40(3)32-46(33-41(61)4)43-21-13-9-14-22-43/h8-30,32-39H,31H2,1-7H3/q+2
InChIKeyKTYQELMXNAIFJN-UHFFFAOYSA-N
XLogP14.86
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.24
LogP ≤ 514.86
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 [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane with MolForge

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Related Compounds

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-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
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-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147917757
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
CID 148182732
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 148204908
1-[2,6-Di(propan-2-yl)phenyl]-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium
CID 148273320
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 148531447
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 148651372

Frequently Asked Questions

What is the IUPAC name of [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The IUPAC name of [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane (CID 167356343) is [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane.
What is the SMILES notation for [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The canonical SMILES for [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is Cc1cc(-c2ccccc2)cc(C)c1-n1c2[n+](c3ccccc31)C1(c3cc(F)c(-c4ccccc4)cc3-c3cc(CC(C)C)c([Si](C)(C)C)c[n+]31)c1ccc3c(oc4ccc(-c5ccccc5)cc43)c1-2.
What is the InChIKey of [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
The InChIKey is KTYQELMXNAIFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54FN3OSi/c1-39(2)31-47-35-57-51-36-49(44-23-15-10-16-24-44)54(65)37-53(51)64(66(57)38-59(47)70(5,6)7)52-29-28-48-50-34-45(42-19-11-8-12-20-42)27-30-58(50)69-62(48)60(52)63-67(55-25-17-18-26-56(55)68(63)64)61-40(3)32-46(33-41(61)4)43-21-13-9-14-22-43/h8-30,32-39H,31H2,1-7H3/q+2.
What are the key properties of [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane?
[22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane has a molecular weight of 928.24 g/mol, XLogP of 14.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [22-(2,6-dimethyl-4-phenylphenyl)-8'-fluoro-2'-(2-methylpropyl)-7,9'-diphenylspiro[3-oxa-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-decaene-14,6'-pyrido[2,1-a]isoindol-5-ium]-3'-yl]-trimethylsilane is sourced from PubChem (CID 167356343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).