14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine

C44H56Br2IrNO2- — CID 58713543

IUPAC14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H48Br2O2.C11H8N.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h16-19,23-25,28,36-37H,3-15,20-22H2,1-2H3;1-6,8-9H;/q;-1;
InChIKeyCVLUVWAIZFHRCP-UHFFFAOYSA-N
MW982.96 g/mol
LogP13.03
Rot. Bonds19

About 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine

14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine (PubChem CID 58713543) has the molecular formula C44H56Br2IrNO2- and a molecular weight of 982.96 g/mol. Its IUPAC name is 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine.

Molecular Properties

Compound Name14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
PubChem CID58713543
Molecular FormulaC44H56Br2IrNO2-
Molecular Weight982.96 g/mol
Exact Mass981.23
IUPAC Name14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H48Br2O2.C11H8N.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h16-19,23-25,28,36-37H,3-15,20-22H2,1-2H3;1-6,8-9H;/q;-1;
InChIKeyCVLUVWAIZFHRCP-UHFFFAOYSA-N
XLogP13.03
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.96
LogP ≤ 513.03
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-(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
12-(2,7-Dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine
CID 58713553
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 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
The IUPAC name of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine (CID 58713543) is 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine.
What is the SMILES notation for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
The canonical SMILES for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine is CCCCCCC1(CCCCCCCCCCC(O)CC(C)O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
The InChIKey is CVLUVWAIZFHRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48Br2O2.C11H8N.Ir/c1-3-4-5-13-20-33(21-14-11-9-7-6-8-10-12-15-28(37)22-25(2)36)31-23-26(34)16-18-29(31)30-19-17-27(35)24-32(30)33;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h16-19,23-25,28,36-37H,3-15,20-22H2,1-2H3;1-6,8-9H;/q;-1;.
What are the key properties of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine?
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine has a molecular weight of 982.96 g/mol, XLogP of 13.03, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine is sourced from PubChem (CID 58713543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).