6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline

C98H80F3Ir3N8O2-5 — CID 158788503

IUPAC6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
SMILESCC(C)CC(=O)C=C(O)CC(C)C.CC(C)c1cccc2c1ccc1cnc(-c3[c-]cccc3)nc12.Cc1ccc2c(ccc3cnc(-c4[c-]cccc4)nc32)c1.FC(F)(F)c1ccc2c(ccc3nc(-c4[c-]cccc4)ncc32)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H17N2.C19H10F3N2.C19H13N2.C17H12N.C11H8N.C11H20O2.3Ir/c1-14(2)17-9-6-10-19-18(17)12-11-16-13-22-21(23-20(16)19)15-7-4-3-5-8-15;20-19(21,22)14-7-8-15-13(10-14)6-9-17-16(15)11-23-18(24-17)12-4-2-1-3-5-12;1-13-7-10-17-15(11-13)8-9-16-12-20-19(21-18(16)17)14-5-3-2-4-6-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(2)5-10(12)7-11(13)6-9(3)4;;;/h3-7,9-14H,1-2H3;1-4,6-11H;2-5,7-12H,1H3;1-9,11-13H;1-6,8-9H;7-9,12H,5-6H2,1-4H3;;;/q5*-1;;;;
InChIKeyCKTXPROSBGLMPT-UHFFFAOYSA-N
MW2035.42 g/mol
LogP25.05
Rot. Bonds12

About 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline

6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline (PubChem CID 158788503) has the molecular formula C98H80F3Ir3N8O2-5 and a molecular weight of 2035.42 g/mol. Its IUPAC name is 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline.

Molecular Properties

Compound Name6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
PubChem CID158788503
Molecular FormulaC98H80F3Ir3N8O2-5
Molecular Weight2035.42 g/mol
Exact Mass2036.53
IUPAC Name6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline
SMILESCC(C)CC(=O)C=C(O)CC(C)C.CC(C)c1cccc2c1ccc1cnc(-c3[c-]cccc3)nc12.Cc1ccc2c(ccc3cnc(-c4[c-]cccc4)nc32)c1.FC(F)(F)c1ccc2c(ccc3nc(-c4[c-]cccc4)ncc32)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H17N2.C19H10F3N2.C19H13N2.C17H12N.C11H8N.C11H20O2.3Ir/c1-14(2)17-9-6-10-19-18(17)12-11-16-13-22-21(23-20(16)19)15-7-4-3-5-8-15;20-19(21,22)14-7-8-15-13(10-14)6-9-17-16(15)11-23-18(24-17)12-4-2-1-3-5-12;1-13-7-10-17-15(11-13)8-9-16-12-20-19(21-18(16)17)14-5-3-2-4-6-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(2)5-10(12)7-11(13)6-9(3)4;;;/h3-7,9-14H,1-2H3;1-4,6-11H;2-5,7-12H,1H3;1-9,11-13H;1-6,8-9H;7-9,12H,5-6H2,1-4H3;;;/q5*-1;;;;
InChIKeyCKTXPROSBGLMPT-UHFFFAOYSA-N
XLogP25.05
TPSA140.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002035.42
LogP ≤ 525.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[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
4-[4-[2-[9-[2-Cyano-3-[3-[5-[2-[9-[2-cyano-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-7-pyrimidin-2-ylcarbazol-2-yl]pyrimidin-5-yl]pyrimidin-2-yl]-6-pyrimidin-2-ylcarbazol-9-yl]-5-[2-(trifluoromethyl)phenyl]phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2-(trifluoromethyl)phenyl]-2,6-bis(3-pyrimidin-2-ylcarbazol-9-yl)benzonitrile
CID 137386454
9-[5-(2,6-Difluorophenyl)-3-[2,7-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-[2-[9-[5-(2,6-difluorophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-6-pyrimidin-2-ylcarbazol-3-yl]pyrimidin-5-yl]-2,7-di(pyrimidin-2-yl)carbazole
CID 156315660
CID 156677015
CID 156677015
9-[4-[4-[[4-(4-Carbazol-9-ylphenyl)-3-methylphenyl]methyl]-2-methylphenyl]phenyl]carbazole;9-[4-[4-[(4-carbazol-9-ylphenyl)methyl]phenyl]phenyl]carbazole;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(2-phenylpyridine);5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole;rhodium(2+);8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 157088916
3-[2,4-Bis(trifluoromethyl)phenyl]-9-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[4-methyl-2-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-pyridinyl]carbazole;3-[3,5-bis(trifluoromethyl)phenyl]-9-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]-4-pyridinyl]carbazole;3-[6-(3-cyanophenyl)-9-[2-[2-[3-(3-cyanophenyl)-6-(3-isocyanophenyl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-pyridinyl]carbazol-3-yl]benzonitrile
CID 157099472
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);4-(3H-naphthalen-3-id-2-yl)-6-naphthalen-2-ylpyrimidine;2-(3H-naphthalen-3-id-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine
CID 157103356
CID 157110314
CID 157110314
4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876
9-[3-[2,7-Bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]-2,7-bis(6-phenyl-2-pyridinyl)carbazole;9-[3-[3,6-bis(6-phenyl-2-pyridinyl)carbazol-9-yl]-5-(2,6-difluorophenyl)-2-(trifluoromethyl)phenyl]-3,6-bis(6-phenyl-2-pyridinyl)carbazole;9-[5-(2,6-difluorophenyl)-3-[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3,6-di(pyrimidin-2-yl)carbazole;9-[5-(2,6-difluorophenyl)-3-[2-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2-(6-phenyl-2-pyridinyl)carbazole;9-[5-(2,6-difluorophenyl)-3-[2-(6-phenyl-3-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-2-(6-phenyl-3-pyridinyl)carbazole;9-[5-(2,6-difluorophenyl)-3-[3-(6-phenyl-2-pyridinyl)carbazol-9-yl]-2-(trifluoromethyl)phenyl]-3-(6-phenyl-2-pyridinyl)carbazole
CID 157151693
3-(3,5-Dimethylbenzene-6-id-1-yl)-1-fluorobenzo[f]quinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-fluorobenzo[f]quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(trifluoromethyl)benzo[f]quinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 157182075
CID 157186529
CID 157186529

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline?
The IUPAC name of 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline (CID 158788503) is 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline.
What is the SMILES notation for 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline?
The canonical SMILES for 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline is CC(C)CC(=O)C=C(O)CC(C)C.CC(C)c1cccc2c1ccc1cnc(-c3[c-]cccc3)nc12.Cc1ccc2c(ccc3cnc(-c4[c-]cccc4)nc32)c1.FC(F)(F)c1ccc2c(ccc3nc(-c4[c-]cccc4)ncc32)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline?
The InChIKey is CKTXPROSBGLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2.C19H10F3N2.C19H13N2.C17H12N.C11H8N.C11H20O2.3Ir/c1-14(2)17-9-6-10-19-18(17)12-11-16-13-22-21(23-20(16)19)15-7-4-3-5-8-15;20-19(21,22)14-7-8-15-13(10-14)6-9-17-16(15)11-23-18(24-17)12-4-2-1-3-5-12;1-13-7-10-17-15(11-13)8-9-16-12-20-19(21-18(16)17)14-5-3-2-4-6-14;1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(2)5-10(12)7-11(13)6-9(3)4;;;/h3-7,9-14H,1-2H3;1-4,6-11H;2-5,7-12H,1H3;1-9,11-13H;1-6,8-9H;7-9,12H,5-6H2,1-4H3;;;/q5*-1;;;;.
What are the key properties of 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline?
6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline has a molecular weight of 2035.42 g/mol, XLogP of 25.05, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(iridium);8-methyl-2-phenylbenzo[h]quinazoline;4-phenyl-2-phenylpyridine;2-phenyl-7-propan-2-ylbenzo[h]quinazoline;2-phenylpyridine;3-phenyl-8-(trifluoromethyl)benzo[f]quinazoline is sourced from PubChem (CID 158788503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).