(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)

C167H138Ir7N11O4Si-11 — CID 160870176

IUPAC(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc([Si](C)(C)C)cc21.Cc1cnc(-c2[c-]cccc2)c2ccccc12.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/C27H26NSi.2C16H12N.2C15H10N.2C12H10N.4C11H8N.2C5H8O2.7Ir/c1-27(2)23-16-19(26-15-11-18-8-6-7-9-25(18)28-26)10-13-21(23)22-14-12-20(17-24(22)27)29(3,4)5;2*1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;;;/h6-9,11-17H,1-5H3;2*2-7,9-11H,1H3;2*1-7,9-11H;2*1-6,8-9H,10H2;4*1-6,8-9H;2*3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;
InChIKeyFOLUJNSTRWRORX-UHFFFAOYSA-N
MW3736.62 g/mol
LogP39.18
Rot. Bonds16

About (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)

(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine) (PubChem CID 160870176) has the molecular formula C167H138Ir7N11O4Si-11 and a molecular weight of 3736.62 g/mol. Its IUPAC name is (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine).

Molecular Properties

Compound Name(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)
PubChem CID160870176
Molecular FormulaC167H138Ir7N11O4Si-11
Molecular Weight3736.62 g/mol
Exact Mass3739.82
IUPAC Name(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc([Si](C)(C)C)cc21.Cc1cnc(-c2[c-]cccc2)c2ccccc12.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1
InChIInChI=1S/C27H26NSi.2C16H12N.2C15H10N.2C12H10N.4C11H8N.2C5H8O2.7Ir/c1-27(2)23-16-19(26-15-11-18-8-6-7-9-25(18)28-26)10-13-21(23)22-14-12-20(17-24(22)27)29(3,4)5;2*1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;;;/h6-9,11-17H,1-5H3;2*2-7,9-11H,1H3;2*1-7,9-11H;2*1-6,8-9H,10H2;4*1-6,8-9H;2*3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;
InChIKeyFOLUJNSTRWRORX-UHFFFAOYSA-N
XLogP39.18
TPSA216.39 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003736.62
LogP ≤ 539.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;4-hydroxypent-3-en-2-one;bis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 159047004
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-phenyl-1,3-benzothiazole
CID 161198840
4,5-dimethyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
CID 157152202
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline
CID 161169648
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159306833
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 160614248
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
CID 163539667
2,4-bis(4-methylphenyl)-6-(4-pyridin-2-ylbenzene-5-id-1-yl)-1,3,5-triazine;4-(4-tert-butylbenzene-6-id-1-yl)thieno[3,2-c]quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-phenylthieno[3,2-c]pyridine
CID 159746682
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437

Frequently Asked Questions

What is the IUPAC name of (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)?
The IUPAC name of (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine) (CID 160870176) is (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine).
What is the SMILES notation for (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)?
The canonical SMILES for (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine) is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2cc(-c3ccc4ccccc4n3)[c-]cc2-c2ccc([Si](C)(C)C)cc21.Cc1cnc(-c2[c-]cccc2)c2ccccc12.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1Cc1ccccn1.[c-]1ccccc1Cc1ccccn1.
What is the InChIKey of (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)?
The InChIKey is FOLUJNSTRWRORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NSi.2C16H12N.2C15H10N.2C12H10N.4C11H8N.2C5H8O2.7Ir/c1-27(2)23-16-19(26-15-11-18-8-6-7-9-25(18)28-26)10-13-21(23)22-14-12-20(17-24(22)27)29(3,4)5;2*1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-2-6-11(7-3-1)10-12-8-4-5-9-13-12;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;;;/h6-9,11-17H,1-5H3;2*2-7,9-11H,1H3;2*1-7,9-11H;2*1-6,8-9H,10H2;4*1-6,8-9H;2*3,6H,1-2H3;;;;;;;/q11*-1;;;;;;;;;.
What are the key properties of (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)?
(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine) has a molecular weight of 3736.62 g/mol, XLogP of 39.18, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine) is sourced from PubChem (CID 160870176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).