12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine

C42H52Br2IrNO2- — CID 58713553

IUPAC12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H44Br2O2.C11H8N.Ir/c1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h14-17,21-23,26,34-35H,3-13,18-20H2,1-2H3;1-6,8-9H;/q;-1;
InChIKeyVOMYQYRAWGEKHU-UHFFFAOYSA-N
MW954.91 g/mol
LogP12.25
Rot. Bonds17

About 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine

12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine (PubChem CID 58713553) has the molecular formula C42H52Br2IrNO2- and a molecular weight of 954.91 g/mol. Its IUPAC name is 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine.

Molecular Properties

Compound Name12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine
PubChem CID58713553
Molecular FormulaC42H52Br2IrNO2-
Molecular Weight954.91 g/mol
Exact Mass953.20
IUPAC Name12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H44Br2O2.C11H8N.Ir/c1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h14-17,21-23,26,34-35H,3-13,18-20H2,1-2H3;1-6,8-9H;/q;-1;
InChIKeyVOMYQYRAWGEKHU-UHFFFAOYSA-N
XLogP12.25
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.91
LogP ≤ 512.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-(2,7-Dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine
CID 21044168
14-(2,7-Dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713543
14-(9-Hexyl-2,7-dimethylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713545
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium
CID 58713550
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium
CID 58713555
2-[4-[2,7-Dibromo-9-(4-methylphenyl)fluoren-9-yl]benzene-6-id-1-yl]pyridine;iridium;2-phenylpyridine
CID 60046117
2',7'-dibromo-7,8-dimethoxyspiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];iridium;2-phenylpyridine
CID 60046129
bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)
CID 155653964
2-[4-[2,7-Dibromo-9-(4-methylphenyl)fluoren-9-yl]benzene-6-id-1-yl]pyridine;bis(2-[4-[2,7-dibromo-9-(4-methylphenyl)fluoren-9-yl]phenyl]pyridine);bis(iridium);pentane-2,4-diol;bis(2-phenylpyridine)
CID 157674156
2-(11,11-dimethyl-8H-benzo[a]fluoren-8-id-9-yl)pyridine;iridium;3,3,7,7-tetramethylnonane-4,6-diol
CID 168745351
iridium;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine;2,2,6,6-tetramethylheptane-3,5-diol
CID 170514397
iridium;5-phenyl-2-phenylpyridine;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170527376

Frequently Asked Questions

What is the IUPAC name of 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine?
The IUPAC name of 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine (CID 58713553) is 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine.
What is the SMILES notation for 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine?
The canonical SMILES for 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine is CCCCCCC1(CCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine?
The InChIKey is VOMYQYRAWGEKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44Br2O2.C11H8N.Ir/c1-3-4-5-11-18-31(19-12-9-7-6-8-10-13-26(35)20-23(2)34)29-21-24(32)14-16-27(29)28-17-15-25(33)22-30(28)31;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h14-17,21-23,26,34-35H,3-13,18-20H2,1-2H3;1-6,8-9H;/q;-1;.
What are the key properties of 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine?
12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine has a molecular weight of 954.91 g/mol, XLogP of 12.25, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,7-dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine is sourced from PubChem (CID 58713553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).