[10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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

C57H48FN3OSi+2 — CID 167355985

IUPAC[10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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
SMILESCc1ccc2c(c1F)-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]1C21c2cc3oc4cc(-c5ccccc5)ccc4c3cc2-c2n(-c3cccc(-c4ccccc4)c3)c3ccccc3[n+]21
InChIInChI=1S/C57H48FN3OSi/c1-35(2)28-41-30-50-54-46(27-24-36(3)55(54)58)57(59(50)34-53(41)63(4,5)6)47-33-52-44(43-26-25-40(31-51(43)62-52)38-18-11-8-12-19-38)32-45(47)56-60(48-22-13-14-23-49(48)61(56)57)42-21-15-20-39(29-42)37-16-9-7-10-17-37/h7-27,29-35H,28H2,1-6H3/q+2
InChIKeyDQIWCLKVXMIHOH-UHFFFAOYSA-N
MW838.12 g/mol
LogP12.89
Rot. Bonds6

About [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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

[10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 167355985) has the molecular formula C57H48FN3OSi+2 and a molecular weight of 838.12 g/mol. Its IUPAC name is [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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[10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 CID167355985
Molecular FormulaC57H48FN3OSi+2
Molecular Weight838.12 g/mol
Exact Mass837.35
IUPAC Name[10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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
SMILESCc1ccc2c(c1F)-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]1C21c2cc3oc4cc(-c5ccccc5)ccc4c3cc2-c2n(-c3cccc(-c4ccccc4)c3)c3ccccc3[n+]21
InChIInChI=1S/C57H48FN3OSi/c1-35(2)28-41-30-50-54-46(27-24-36(3)55(54)58)57(59(50)34-53(41)63(4,5)6)47-33-52-44(43-26-25-40(31-51(43)62-52)38-18-11-8-12-19-38)32-45(47)56-60(48-22-13-14-23-49(48)61(56)57)42-21-15-20-39(29-42)37-16-9-7-10-17-37/h7-27,29-35H,28H2,1-6H3/q+2
InChIKeyDQIWCLKVXMIHOH-UHFFFAOYSA-N
XLogP12.89
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.12
LogP ≤ 512.89
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 [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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
N-(2-fluorophenyl)-N-[7-[(E)-2-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)ethenyl]dibenzofuran-2-yl]pyridin-2-amine
CID 121474120
9-(8-Carbazol-9-yldibenzofuran-2-yl)-3-(1-methylbenzimidazol-5-yl)-6-(trifluoromethyl)carbazole
CID 134343668
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-(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
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 148531447

Frequently Asked Questions

What is the IUPAC name of [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 167355985) is [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 Cc1ccc2c(c1F)-c1cc(CC(C)C)c([Si](C)(C)C)c[n+]1C21c2cc3oc4cc(-c5ccccc5)ccc4c3cc2-c2n(-c3cccc(-c4ccccc4)c3)c3ccccc3[n+]21.
What is the InChIKey of [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 DQIWCLKVXMIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48FN3OSi/c1-35(2)28-41-30-50-54-46(27-24-36(3)55(54)58)57(59(50)34-53(41)63(4,5)6)47-33-52-44(43-26-25-40(31-51(43)62-52)38-18-11-8-12-19-38)32-45(47)56-60(48-22-13-14-23-49(48)61(56)57)42-21-15-20-39(29-42)37-16-9-7-10-17-37/h7-27,29-35H,28H2,1-6H3/q+2.
What are the key properties of [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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?
[10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 838.12 g/mol, XLogP of 12.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [10'-fluoro-9'-methyl-2'-(2-methylpropyl)-7-phenyl-22-(3-phenylphenyl)spiro[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 167355985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).