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

C77H64Ir4N3O4-5 — CID 160979873

IUPAC1-(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cccc2nc(-c3[c-]cccc3)ccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c2ccccc2cc1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H18N.C16H12N.C16H10.C11H8N.2C5H8O2.4Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h3-10,12-15H,1-2H3;2-7,9-11H,1H3;1-6,8-11H;1-6,8-9H;2*3,6H,1-2H3;;;;/q2*-1;-2;-1;;;;;;
InChIKeyNFBSEMFZEOFJLS-UHFFFAOYSA-N
MW1864.24 g/mol
LogP18.74
Rot. Bonds6

About 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

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 (PubChem CID 160979873) has the molecular formula C77H64Ir4N3O4-5 and a molecular weight of 1864.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID160979873
Molecular FormulaC77H64Ir4N3O4-5
Molecular Weight1864.24 g/mol
Exact Mass1866.34
IUPAC Name1-(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
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cccc2nc(-c3[c-]cccc3)ccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c2ccccc2cc1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H18N.C16H12N.C16H10.C11H8N.2C5H8O2.4Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h3-10,12-15H,1-2H3;2-7,9-11H,1H3;1-6,8-11H;1-6,8-9H;2*3,6H,1-2H3;;;;/q2*-1;-2;-1;;;;;;
InChIKeyNFBSEMFZEOFJLS-UHFFFAOYSA-N
XLogP18.74
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001864.24
LogP ≤ 518.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

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
(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
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-(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
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
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
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(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC1(C)c2ccccc2-c2c[c-]c(-c3nccc4ccccc34)cc21.Cc1cccc2nc(-c3[c-]cccc3)ccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1[c-]c2ccccc2cc1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is NFBSEMFZEOFJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N.C16H12N.C16H10.C11H8N.2C5H8O2.4Ir/c1-24(2)21-10-6-5-9-19(21)20-12-11-17(15-22(20)24)23-18-8-4-3-7-16(18)13-14-25-23;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;/h3-10,12-15H,1-2H3;2-7,9-11H,1H3;1-6,8-11H;1-6,8-9H;2*3,6H,1-2H3;;;;/q2*-1;-2;-1;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1864.24 g/mol, XLogP of 18.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).