bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)

C47H47Br2IrN2O2-4 — CID 155653964

IUPACbis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)
SMILESCc1cc(Br)ccc1-c1ccnc(-c2[c-]cccc2)c1.Cc1cc(Br)ccc1-c1ccnc(-c2[c-]cccc2)c1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir-3]
InChIInChI=1S/2C18H13BrN.C11H20O2.Ir/c2*1-13-11-16(19)7-8-17(13)15-9-10-20-18(12-15)14-5-3-2-4-6-14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-5,7-12H,1H3;7,12H,1-6H3;/q2*-1;;-3/p+1/b;;8-7-;
InChIKeyGHOADJOOGNLTTI-JKSWPDJKSA-O
MW1023.93 g/mol
LogP13.64
Rot. Bonds5

About bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)

bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-) (PubChem CID 155653964) has the molecular formula C47H47Br2IrN2O2-4 and a molecular weight of 1023.93 g/mol. Its IUPAC name is bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-).

Molecular Properties

Compound Namebis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)
PubChem CID155653964
Molecular FormulaC47H47Br2IrN2O2-4
Molecular Weight1023.93 g/mol
Exact Mass1022.17
IUPAC Namebis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)
SMILESCc1cc(Br)ccc1-c1ccnc(-c2[c-]cccc2)c1.Cc1cc(Br)ccc1-c1ccnc(-c2[c-]cccc2)c1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir-3]
InChIInChI=1S/2C18H13BrN.C11H20O2.Ir/c2*1-13-11-16(19)7-8-17(13)15-9-10-20-18(12-15)14-5-3-2-4-6-14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-5,7-12H,1H3;7,12H,1-6H3;/q2*-1;;-3/p+1/b;;8-7-;
InChIKeyGHOADJOOGNLTTI-JKSWPDJKSA-O
XLogP13.64
TPSA67.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.93
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253839
14-(2,7-Dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione;iridium;2-phenylpyridine
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bis(2-(9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 57573022
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
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CID 58946400
3-(9,9-dioctyl-3H-fluoren-3-id-2-yl)isoquinoline;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 59798588
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313
2-[4-[2,7-Dibromo-9-(4-methylphenyl)fluoren-9-yl]benzene-6-id-1-yl]pyridine;iridium;2-phenylpyridine
CID 60046117
tris(5-bromo-2-(7-bromo-9,9-dioctyl-3H-fluoren-3-id-2-yl)pyridine);iridium(3+)
CID 145770246
1-(9,9-dihexyl-3H-fluoren-3-id-2-yl)isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
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Frequently Asked Questions

What is the IUPAC name of bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)?
The IUPAC name of 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) is bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-).
What is the SMILES notation for bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)?
The canonical SMILES for bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-) is Cc1cc(Br)ccc1-c1ccnc(-c2[c-]cccc2)c1.Cc1cc(Br)ccc1-c1ccnc(-c2[c-]cccc2)c1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir-3].
What is the InChIKey of bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)?
The InChIKey is GHOADJOOGNLTTI-JKSWPDJKSA-O. The full InChI is InChI=1S/2C18H13BrN.C11H20O2.Ir/c2*1-13-11-16(19)7-8-17(13)15-9-10-20-18(12-15)14-5-3-2-4-6-14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*2-5,7-12H,1H3;7,12H,1-6H3;/q2*-1;;-3/p+1/b;;8-7-;.
What are the key properties of bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-)?
bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-) has a molecular weight of 1023.93 g/mol, XLogP of 13.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-bromo-2-methylphenyl)-2-phenylpyridine);[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium(3-) is sourced from PubChem (CID 155653964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).