1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline

C101H65F3Ir3N12-6 — CID 158052808

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline
SMILESCc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1c[c-]c(-c2ncc3c(ccc4cnccc43)n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ncc2c(ccc3cnccc32)n1.[c-]1ccccc1-c1ncc2ccc3cnccc3c2n1
InChIInChI=1S/C18H9F3N3.2C17H10N3.C17H14N.C17H12N.C15H10N.3Ir/c19-18(20,21)13-4-1-11(2-5-13)17-23-10-15-14-7-8-22-9-12(14)3-6-16(15)24-17;1-2-4-12(5-3-1)17-19-11-15-14-8-9-18-10-13(14)6-7-16(15)20-17;1-2-4-12(5-3-1)17-19-11-14-7-6-13-10-18-9-8-15(13)16(14)20-17;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;;;/h1,3-10H;2*1-4,6-11H;3-10H,1-2H3;1-9,11-13H;1-6,8-11H;;;/q6*-1;;;
InChIKeyAXYBXZANVCTAEL-UHFFFAOYSA-N
MW2080.36 g/mol
LogP24.18
Rot. Bonds7

About 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline

1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline (PubChem CID 158052808) has the molecular formula C101H65F3Ir3N12-6 and a molecular weight of 2080.36 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline
PubChem CID158052808
Molecular FormulaC101H65F3Ir3N12-6
Molecular Weight2080.36 g/mol
Exact Mass2081.43
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline
SMILESCc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1c[c-]c(-c2ncc3c(ccc4cnccc43)n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ncc2c(ccc3cnccc32)n1.[c-]1ccccc1-c1ncc2ccc3cnccc3c2n1
InChIInChI=1S/C18H9F3N3.2C17H10N3.C17H14N.C17H12N.C15H10N.3Ir/c19-18(20,21)13-4-1-11(2-5-13)17-23-10-15-14-7-8-22-9-12(14)3-6-16(15)24-17;1-2-4-12(5-3-1)17-19-11-15-14-8-9-18-10-13(14)6-7-16(15)20-17;1-2-4-12(5-3-1)17-19-11-14-7-6-13-10-18-9-8-15(13)16(14)20-17;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;;;/h1,3-10H;2*1-4,6-11H;3-10H,1-2H3;1-9,11-13H;1-6,8-11H;;;/q6*-1;;;
InChIKeyAXYBXZANVCTAEL-UHFFFAOYSA-N
XLogP24.18
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002080.36
LogP ≤ 524.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline with MolForge

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Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrapyridin-3-yl-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;oxolane
CID 139184536
bis(2-pyridin-2-ylpyridine);ruthenium;2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 59456371
9-[4-[3-[6-Phenyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-3,6-dipyridin-2-ylcarbazole
CID 67949352
2-(2-Adamantyl)-9-[3-[2-(2-adamantyl)-6-ethylpyrimido[4,5-b]indol-9-yl]-5-(trifluoromethyl)phenyl]-6-ethylpyrimido[4,5-b]indole
CID 67988504
5-Phenyl-7-[4-[3-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]pyridin-2-yl]-3-(trifluoromethyl)indolo[2,3-b]carbazole
CID 68082641
6-[6-(7-Fluoro-9,10-diphenylanthracen-1-yl)-3-pyridinyl]-9-(3-hexyl-5-pyridin-3-ylphenyl)pyrido[2,3-b]indole
CID 88886668
9,23-Bis[3-methyl-5-(trifluoromethyl)phenyl]-7,9,21,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaene
CID 89308898
CID 89309822
CID 89309822
6-[3-[4-(7-Fluorophenanthren-2-yl)-6-pyridin-3-yl-2-pyridinyl]phenyl]-9-pyridin-4-ylpyrido[2,3-b]indole
CID 89889188
9-[4-(4-Naphthalen-1-ylphenyl)quinazolin-2-yl]-1-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-b]carbazole
CID 90062659
7-(3,10-Diphenylpyrrolo[3,2-a]carbazol-7-yl)-10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]-3-phenylpyrrolo[3,2-a]carbazole
CID 90183058
7-[9-[3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-5-(trifluoromethyl)phenyl]carbazol-3-yl]-3,10-diphenylpyrrolo[3,2-a]carbazole
CID 90183108

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline (CID 158052808) is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline is Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.FC(F)(F)c1c[c-]c(-c2ncc3c(ccc4cnccc43)n2)cc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc2ccccc2cn1.[c-]1ccccc1-c1ncc2c(ccc3cnccc32)n1.[c-]1ccccc1-c1ncc2ccc3cnccc3c2n1.
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline?
The InChIKey is AXYBXZANVCTAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F3N3.2C17H10N3.C17H14N.C17H12N.C15H10N.3Ir/c19-18(20,21)13-4-1-11(2-5-13)17-23-10-15-14-7-8-22-9-12(14)3-6-16(15)24-17;1-2-4-12(5-3-1)17-19-11-15-14-8-9-18-10-13(14)6-7-16(15)20-17;1-2-4-12(5-3-1)17-19-11-14-7-6-13-10-18-9-8-15(13)16(14)20-17;1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-16-15;;;/h1,3-10H;2*1-4,6-11H;3-10H,1-2H3;1-9,11-13H;1-6,8-11H;;;/q6*-1;;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline?
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline has a molecular weight of 2080.36 g/mol, XLogP of 24.18, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;tris(iridium);3-phenylisoquinoline;4-phenyl-2-phenylpyridine;3-phenylpyrido[4,3-f]quinazoline;2-phenylpyrido[3,4-h]quinazoline;3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrido[4,3-f]quinazoline is sourced from PubChem (CID 158052808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).