[22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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

C53H48FN3OSi+2 — CID 167356184

IUPAC[22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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
SMILESCc1cc(F)c2c(c1)C1(c3cc4oc5c(-c6ccccc6)cccc5c4cc3-c3n(-c4c(C)cccc4C)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2
InChIInChI=1S/C53H48FN3OSi/c1-31(2)24-36-27-46-49-42(25-32(3)26-43(49)54)53(55(46)30-48(36)59(6,7)8)41-29-47-39(38-21-15-20-37(51(38)58-47)35-18-10-9-11-19-35)28-40(41)52-56(50-33(4)16-14-17-34(50)5)44-22-12-13-23-45(44)57(52)53/h9-23,25-31H,24H2,1-8H3/q+2
InChIKeyLONABHOUQPAMRA-UHFFFAOYSA-N
MW790.07 g/mol
LogP11.84
Rot. Bonds5

About [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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

[22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 167356184) has the molecular formula C53H48FN3OSi+2 and a molecular weight of 790.07 g/mol. Its IUPAC name is [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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[22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 CID167356184
Molecular FormulaC53H48FN3OSi+2
Molecular Weight790.07 g/mol
Exact Mass789.35
IUPAC Name[22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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
SMILESCc1cc(F)c2c(c1)C1(c3cc4oc5c(-c6ccccc6)cccc5c4cc3-c3n(-c4c(C)cccc4C)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2
InChIInChI=1S/C53H48FN3OSi/c1-31(2)24-36-27-46-49-42(25-32(3)26-43(49)54)53(55(46)30-48(36)59(6,7)8)41-29-47-39(38-21-15-20-37(51(38)58-47)35-18-10-9-11-19-35)28-40(41)52-56(50-33(4)16-14-17-34(50)5)44-22-12-13-23-45(44)57(52)53/h9-23,25-31H,24H2,1-8H3/q+2
InChIKeyLONABHOUQPAMRA-UHFFFAOYSA-N
XLogP11.84
TPSA25.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.07
LogP ≤ 511.84
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-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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
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
12-[5-([1]Benzofuro[3,2-a]carbazol-12-yl)-4-[3,5-bis(trifluoromethyl)phenyl]pyridin-2-yl]-[1]benzofuro[3,2-a]carbazole
CID 146394111
2-[4-[2-(3-Fluorocarbazol-9-yl)pyrimidin-5-yl]-1-phenyl-3-(2,4,6-tricyanophenyl)dibenzofuran-2-yl]benzene-1,3,5-tricarbonitrile
CID 146563905
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

Frequently Asked Questions

What is the IUPAC name of [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 167356184) is [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 Cc1cc(F)c2c(c1)C1(c3cc4oc5c(-c6ccccc6)cccc5c4cc3-c3n(-c4c(C)cccc4C)c4ccccc4[n+]31)[n+]1cc([Si](C)(C)C)c(CC(C)C)cc1-2.
What is the InChIKey of [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 LONABHOUQPAMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48FN3OSi/c1-31(2)24-36-27-46-49-42(25-32(3)26-43(49)54)53(55(46)30-48(36)59(6,7)8)41-29-47-39(38-21-15-20-37(51(38)58-47)35-18-10-9-11-19-35)28-40(41)52-56(50-33(4)16-14-17-34(50)5)44-22-12-13-23-45(44)57(52)53/h9-23,25-31H,24H2,1-8H3/q+2.
What are the key properties of [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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?
[22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 790.07 g/mol, XLogP of 11.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [22-(2,6-dimethylphenyl)-10'-fluoro-8'-methyl-2'-(2-methylpropyl)-8-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 167356184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).