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

C44H52Br2IrNO2- — CID 21044168

IUPAC14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H44Br2O2.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;/h16-19,23-24H,3-15,20-22H2,1-2H3;1-6,8-9H;/q;-1;
InChIKeyYHVKHSWHWGEDNP-UHFFFAOYSA-N
MW978.93 g/mol
LogP13.44
Rot. Bonds19

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

14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine (PubChem CID 21044168) has the molecular formula C44H52Br2IrNO2- and a molecular weight of 978.93 g/mol. Its IUPAC name is 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine.

Molecular Properties

Compound Name14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine
PubChem CID21044168
Molecular FormulaC44H52Br2IrNO2-
Molecular Weight978.93 g/mol
Exact Mass977.20
IUPAC Name14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine
SMILESCCCCCCC1(CCCCCCCCCCC(=O)CC(C)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C33H44Br2O2.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;/h16-19,23-24H,3-15,20-22H2,1-2H3;1-6,8-9H;/q;-1;
InChIKeyYHVKHSWHWGEDNP-UHFFFAOYSA-N
XLogP13.44
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.93
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine with MolForge

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Launch Full Analysis

Related Compounds

3-(5-Bromo-2-pyridin-2-ylphenyl)cyclopentan-1-one
CID 135057418
bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249285
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium
CID 21044166
1-(5-Bromo-2-methylphenyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
CID 58267174
14-(2,7-Dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-diol;iridium;2-phenylpyridine
CID 58713543
12-(2,7-Dibromo-9-hexylfluoren-9-yl)dodecane-2,4-diol;iridium;2-phenylpyridine
CID 58713553
2-[4-[2,7-Dibromo-9-(4-methylphenyl)fluoren-9-yl]benzene-6-id-1-yl]pyridine;iridium;2-phenylpyridine
CID 60046117
1-(3-Bromophenyl)-1-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-2-one
CID 66666186
1-(4-Bromophenyl)-1-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-2-one
CID 66666333
(1S)-1-(4-bromophenyl)-1-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-2-one
CID 66666423
(1R)-1-(4-bromophenyl)-1-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propan-2-one
CID 66666613
2-[3-[6-[2,7-Dibromo-9-(3-hexylphenyl)fluoren-9-yl]hexyl]phenyl]pyridine
CID 117619122

Frequently Asked Questions

What is the IUPAC name of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine?
The IUPAC name of 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine (CID 21044168) is 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine.
What is the SMILES notation for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine?
The canonical SMILES for 14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;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-dione;iridium;2-phenylpyridine?
The InChIKey is YHVKHSWHWGEDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Br2O2.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;/h16-19,23-24H,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-dione;iridium;2-phenylpyridine?
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine has a molecular weight of 978.93 g/mol, XLogP of 13.44, 19 rotatable bonds, 0 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-dione;iridium;2-phenylpyridine is sourced from PubChem (CID 21044168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).