bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C57H62Br2IrN2O2-2 — CID 139249285

IUPACbis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(Br)cc21.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(Br)cc21.[Ir]
InChIInChI=1S/2C26H27BrN.C5H8O2.Ir/c2*1-3-5-14-26(15-6-4-2)23-17-19(25-9-7-8-16-28-25)10-12-21(23)22-13-11-20(27)18-24(22)26;1-4(6)3-5(2)7;/h2*7-9,11-13,16-18H,3-6,14-15H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyOWMRNKQQJFHPFY-DVACKJPTSA-N
MW1159.16 g/mol
LogP16.95
Rot. Bonds15

About bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139249285) has the molecular formula C57H62Br2IrN2O2-2 and a molecular weight of 1159.16 g/mol. Its IUPAC name is bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139249285
Molecular FormulaC57H62Br2IrN2O2-2
Molecular Weight1159.16 g/mol
Exact Mass1157.28
IUPAC Namebis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(Br)cc21.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(Br)cc21.[Ir]
InChIInChI=1S/2C26H27BrN.C5H8O2.Ir/c2*1-3-5-14-26(15-6-4-2)23-17-19(25-9-7-8-16-28-25)10-12-21(23)22-13-11-20(27)18-24(22)26;1-4(6)3-5(2)7;/h2*7-9,11-13,16-18H,3-6,14-15H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyOWMRNKQQJFHPFY-DVACKJPTSA-N
XLogP16.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.16
LogP ≤ 516.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545679
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7,7-dimethyl-1-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;iridium
CID 170545696
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170545732
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 170545768
2-[4-Bromo-2-(5-bromo-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 122387099
bis(2-(9,9-dibutyl-7-ethynyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249290
bis(N,N-diphenyl-4-[9-[4-(N-phenylanilino)phenyl]-2-pyridin-2-yl-3H-fluoren-3-id-9-yl]aniline);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253775
bis(9,9-diethyl-N,N-diphenyl-7-pyridin-2-yl-6H-fluoren-6-id-2-amine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253820
bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253839
2,2'-(4,4'-Dibromo-[1,1'-biphenyl]-2,2'-diyl)bis(3-methylpyridine)
CID 155908936
2-[5-Bromo-2-(4-bromo-2-pyridin-2-ylphenyl)phenyl]pyridine
CID 164666499
14-(2,7-Dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine
CID 21044168

Frequently Asked Questions

What is the IUPAC name of bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139249285) is bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(Br)cc21.CCCCC1(CCCC)c2cc(-c3ccccn3)[c-]cc2-c2ccc(Br)cc21.[Ir].
What is the InChIKey of bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is OWMRNKQQJFHPFY-DVACKJPTSA-N. The full InChI is InChI=1S/2C26H27BrN.C5H8O2.Ir/c2*1-3-5-14-26(15-6-4-2)23-17-19(25-9-7-8-16-28-25)10-12-21(23)22-13-11-20(27)18-24(22)26;1-4(6)3-5(2)7;/h2*7-9,11-13,16-18H,3-6,14-15H2,1-2H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 1159.16 g/mol, XLogP of 16.95, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139249285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).