[4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane

C74H56BFN3OSi+ — CID 154692913

IUPAC[4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane
SMILESCOc1ccc(-c2ccc3c4c2cccc4c2n3B(F)[n+]3cc(C4=CCC(C)C5=C4c4ccccc4C54c5ccccc5-c5ccccc54)cc(-c4ccc([Si](C5=CCC(C)C=C5)(c5ccccc5)c5ccccc5)cc4)c3N=2)cc1
InChIInChI=1S/C74H56BFN3OSi/c1-47-29-38-55(39-30-47)81(53-17-6-4-7-18-53,54-19-8-5-9-20-54)56-40-34-50(35-41-56)64-45-51(46-78-72(64)77-73-63-25-16-24-61-57(49-32-36-52(80-3)37-33-49)43-44-68(69(61)63)79(73)75(78)76)58-42-31-48(2)71-70(58)62-23-12-15-28-67(62)74(71)65-26-13-10-21-59(65)60-22-11-14-27-66(60)74/h4-29,32-48H,30-31H2,1-3H3/q+1
InChIKeyJWGXHDYLDBCLLF-UHFFFAOYSA-N
MW1061.18 g/mol
LogP14.50
Rot. Bonds8

About [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane

[4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane (PubChem CID 154692913) has the molecular formula C74H56BFN3OSi+ and a molecular weight of 1061.18 g/mol. Its IUPAC name is [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane.

Molecular Properties

Compound Name[4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane
PubChem CID154692913
Molecular FormulaC74H56BFN3OSi+
Molecular Weight1061.18 g/mol
Exact Mass1060.43
IUPAC Name[4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane
SMILESCOc1ccc(-c2ccc3c4c2cccc4c2n3B(F)[n+]3cc(C4=CCC(C)C5=C4c4ccccc4C54c5ccccc5-c5ccccc54)cc(-c4ccc([Si](C5=CCC(C)C=C5)(c5ccccc5)c5ccccc5)cc4)c3N=2)cc1
InChIInChI=1S/C74H56BFN3OSi/c1-47-29-38-55(39-30-47)81(53-17-6-4-7-18-53,54-19-8-5-9-20-54)56-40-34-50(35-41-56)64-45-51(46-78-72(64)77-73-63-25-16-24-61-57(49-32-36-52(80-3)37-33-49)43-44-68(69(61)63)79(73)75(78)76)58-42-31-48(2)71-70(58)62-23-12-15-28-67(62)74(71)65-26-13-10-21-59(65)60-22-11-14-27-66(60)74/h4-29,32-48H,30-31H2,1-3H3/q+1
InChIKeyJWGXHDYLDBCLLF-UHFFFAOYSA-N
XLogP14.50
TPSA30.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.18
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane with MolForge

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Related Compounds

3-Fluoro-17-[5-(3-fluoro-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-17-yl)-9,9-dimethylxanthen-4-yl]-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaene
CID 155607639
3-N-cyclohexa-2,4-dien-1-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-1-N-phenyl-5-(9-pyridin-2-yl-6,7-dihydrocarbazol-3-yl)cyclohexa-1,5-diene-1,3-diamine
CID 66837964
(Z)-6-[9,9-dimethyl-7-[(2Z)-2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl]xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine
CID 139341190
6-[9,9-dimethyl-7-(2-pyridin-2-ylimino-1H-benzo[cd]indol-6-yl)xanthen-2-yl]-N-pyridin-2-yl-1H-benzo[cd]indol-2-imine
CID 148101645
5-N,9-N-bis(5-methyl-2-pyridinyl)-5-N,9-N-bis(4-trimethylsilylphenyl)spiro[benzo[c]fluorene-7,9'-xanthene]-5,9-diamine
CID 152965126
CID 156673457
CID 156673457
N-fluoranthen-3-yl-N-(4-methoxyphenyl)-5,6,8-triphenyltriphenylen-2-amine;N-(4-methoxyphenyl)-5,6,8-triphenyl-N-spiro[cyclopentane-1,9'-fluorene]-2'-yltriphenylen-2-amine;N-(4-methoxyphenyl)-N-(5,6,8-triphenyltriphenylen-2-yl)pyridin-2-amine
CID 158396474
N-(4-tert-butylphenyl)naphthalen-1-amine;9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-(4-methoxyphenyl)naphthalen-1-amine;N-naphthalen-1-ylpyridin-2-amine;N-(4-phenylphenyl)naphthalen-1-amine
CID 161950095
(26E)-26-ethylidene-14,14,28-trimethyl-N,25-diphenyl-N-pyridin-2-yl-29-oxa-25-aza-18-boraheptacyclo[15.12.0.03,15.04,13.06,11.018,27.019,24]nonacosa-1,3(15),4(13),5,7,9,11,16,19,21,23,27-dodecaen-9-amine
CID 173905434
5'-(4-Tert-butyl-2-pyridinyl)-3'-methoxyspiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 177099215
3'-Methoxy-5'-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 177099236
3'-Methoxy-5'-(4-methyl-5-phenyl-2-pyridinyl)spiro[fluorene-9,7'-indeno[2,1-b]carbazole]
CID 177099293

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane?
The IUPAC name of [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane (CID 154692913) is [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane.
What is the SMILES notation for [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane?
The canonical SMILES for [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane is COc1ccc(-c2ccc3c4c2cccc4c2n3B(F)[n+]3cc(C4=CCC(C)C5=C4c4ccccc4C54c5ccccc5-c5ccccc54)cc(-c4ccc([Si](C5=CCC(C)C=C5)(c5ccccc5)c5ccccc5)cc4)c3N=2)cc1.
What is the InChIKey of [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane?
The InChIKey is JWGXHDYLDBCLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H56BFN3OSi/c1-47-29-38-55(39-30-47)81(53-17-6-4-7-18-53,54-19-8-5-9-20-54)56-40-34-50(35-41-56)64-45-51(46-78-72(64)77-73-63-25-16-24-61-57(49-32-36-52(80-3)37-33-49)43-44-68(69(61)63)79(73)75(78)76)58-42-31-48(2)71-70(58)62-23-12-15-28-67(62)74(71)65-26-13-10-21-59(65)60-22-11-14-27-66(60)74/h4-29,32-48H,30-31H2,1-3H3/q+1.
What are the key properties of [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane?
[4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane has a molecular weight of 1061.18 g/mol, XLogP of 14.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-17-(4-methoxyphenyl)-6-(1-methylspiro[1,2-dihydrofluorene-9,9'-fluorene]-4-yl)-2,10-diaza-4-azonia-3-borapentacyclo[10.7.1.02,11.04,9.016,20]icosa-1(20),4,6,8,10,12,14,16,18-nonaen-8-yl]phenyl]-(4-methylcyclohexa-1,5-dien-1-yl)-diphenylsilane is sourced from PubChem (CID 154692913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).