4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)

C140H103F5Ir3N15S-9 — CID 159719523

IUPAC4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)
SMILESCC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.C[n+]1[c-]n(-c2[c-]cccc2)cc1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C26H20FN2.C21H10F3N2S.C14H11N2.3C11H8N.2C10H9N2.3Ir/c2*1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h2*4-11,13-15H,1-3H3;1-9,11H;2-7,9-10H,1H3;3*1-6,8-9H;2*2-5,7-8H,1H3;;;/q9*-1;;;
InChIKeyBWQYIKCLPIUBTF-UHFFFAOYSA-N
MW2699.18 g/mol
LogP31.66
Rot. Bonds9

About 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)

4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine) (PubChem CID 159719523) has the molecular formula C140H103F5Ir3N15S-9 and a molecular weight of 2699.18 g/mol. Its IUPAC name is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine).

Molecular Properties

Compound Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)
PubChem CID159719523
Molecular FormulaC140H103F5Ir3N15S-9
Molecular Weight2699.18 g/mol
Exact Mass2699.71
IUPAC Name4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)
SMILESCC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.C[n+]1[c-]n(-c2[c-]cccc2)cc1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C26H20FN2.C21H10F3N2S.C14H11N2.3C11H8N.2C10H9N2.3Ir/c2*1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h2*4-11,13-15H,1-3H3;1-9,11H;2-7,9-10H,1H3;3*1-6,8-9H;2*2-5,7-8H,1H3;;;/q9*-1;;;
InChIKeyBWQYIKCLPIUBTF-UHFFFAOYSA-N
XLogP31.66
TPSA142.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002699.18
LogP ≤ 531.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 157083796
CID 157083796
CID 157107213
CID 157107213
2-[1-(4-Tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium-6-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;2-[2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1-methylquinolin-1-ium-4-yl]-4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazole;7-(4-tert-butyl-1-methylnaphthalen-2-yl)-6-methyl-3-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[2,3-c]pyridin-6-ium;4-(4-tert-butyl-1-methylnaphthalen-2-yl)-3-methyl-7-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-thiazol-2-yl]thieno[3,2-d]pyrimidin-3-ium
CID 157110986
9-[4-(2,6-Difluorophenyl)-2-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-5-methylphenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[5-(2,6-difluorophenyl)-2-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-4-methylphenyl]-2-pyrimidin-2-yl-7-(1,3,5-triazin-2-yl)carbazole;9-[4-(2,6-difluorophenyl)-2-(2-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-2-pyrimidin-2-ylcarbazole;9-[4-(2,6-difluorophenyl)-2-(3-pyrimidin-2-ylcarbazol-9-yl)-5-(trifluoromethyl)phenyl]-3-pyrimidin-2-ylcarbazole;methane
CID 157194823
CID 157430801
CID 157430801
CID 157544448
CID 157544448
13-Tert-butyl-8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11(16),12,14-hexaene;8-methyl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;8-methyl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;4-phenyl-8-propan-2-yl-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene;11-propan-2-yl-2,11,20-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,13,15,17,19-octaene;8-propan-2-yl-5-(trifluoromethyl)-1,3,8-triazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,11,13,15-hexaene
CID 157558410
7-tert-butyl-5-(4-tert-butyl-3,5-difluorophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-tert-butyl-9-fluoro-7-(1,1,1-trifluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;10-tert-butyl-7-(1,1,1-trifluoropropan-2-yl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(4,4-difluorocyclohexyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-difluorophenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium)
CID 157587460
CID 157595394
CID 157595394
3-[9-(3,5-Difluorophenyl)carbazol-4-yl]-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-[9-[4-[2-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]carbazol-4-yl]-9-phenylcarbazole;[4-[4-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]-trimethylsilane;9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-5-(9-phenylcarbazol-3-yl)pyrido[3,4-b]indole;10-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-7-phenylbenzo[c]carbazole;1-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-9-phenylcarbazole;6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-4-yl]-9-phenylpyrido[3,4-b]indole;4-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
CID 157596546
CID 157598985
CID 157598985
bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline;tris(3,7-diethylnonane-4,6-dione);tris(iridium(3+));bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide
CID 157610437

Frequently Asked Questions

What is the IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)?
The IUPAC name of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine) (CID 159719523) is 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine).
What is the SMILES notation for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)?
The canonical SMILES for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine) is CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.C[n+]1[c-]n(-c2[c-]cccc2)cc1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)?
The InChIKey is BWQYIKCLPIUBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20FN2.C21H10F3N2S.C14H11N2.3C11H8N.2C10H9N2.3Ir/c2*1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h2*4-11,13-15H,1-3H3;1-9,11H;2-7,9-10H,1H3;3*1-6,8-9H;2*2-5,7-8H,1H3;;;/q9*-1;;;.
What are the key properties of 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine)?
4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine) has a molecular weight of 2699.18 g/mol, XLogP of 31.66, 9 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tris(iridium);1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide;bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tris(2-phenylpyridine) is sourced from PubChem (CID 159719523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).