bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

C43H30Br2IrN2O2-2 — CID 58946400

IUPACbis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESBrc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C19H11BrN.C5H8O2.Ir/c2*20-17-9-7-13(8-10-17)16-11-15-6-5-14-3-1-2-4-18(14)19(15)21-12-16;1-4(6)3-5(2)7;/h2*1-3,5-12H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFIQNQMZOYBRXKU-DVACKJPTSA-N
MW958.75 g/mol
LogP12.27
Rot. Bonds3

About bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58946400) has the molecular formula C43H30Br2IrN2O2-2 and a molecular weight of 958.75 g/mol. Its IUPAC name is bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58946400
Molecular FormulaC43H30Br2IrN2O2-2
Molecular Weight958.75 g/mol
Exact Mass957.03
IUPAC Namebis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESBrc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.CC(=O)/C=C(/C)O.[Ir]
InChIInChI=1S/2C19H11BrN.C5H8O2.Ir/c2*20-17-9-7-13(8-10-17)16-11-15-6-5-14-3-1-2-4-18(14)19(15)21-12-16;1-4(6)3-5(2)7;/h2*1-3,5-12H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyFIQNQMZOYBRXKU-DVACKJPTSA-N
XLogP12.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.75
LogP ≤ 512.27
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(2-(7-bromo-9,9-dibutyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139249285
bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 139253839
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)
CID 139253842
4H-benzo[c]phenanthridin-4-ide;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 57703257
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)-3-phenylpyridine
CID 57739251
5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium;2-(4-octylbenzene-6-id-1-yl)pyridine
CID 58813408
bis(5-bromo-2-(4-octylbenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58813923
bis(10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59116183
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)-5-naphthalen-1-ylpyridine)
CID 60054357
4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)
CID 153131432
bis(2-(2-bromobenzene-6-id-1-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153474133
(Z)-1-[2-[3,5-bis[2-[6-(3-bromobenzene-6-id-1-yl)-3-pyridinyl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588946

Frequently Asked Questions

What is the IUPAC name of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58946400) is bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.Brc1ccc(-c2cnc3c(ccc4ccc[c-]c43)c2)cc1.CC(=O)/C=C(/C)O.[Ir].
What is the InChIKey of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is FIQNQMZOYBRXKU-DVACKJPTSA-N. The full InChI is InChI=1S/2C19H11BrN.C5H8O2.Ir/c2*20-17-9-7-13(8-10-17)16-11-15-6-5-14-3-1-2-4-18(14)19(15)21-12-16;1-4(6)3-5(2)7;/h2*1-3,5-12H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 958.75 g/mol, XLogP of 12.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(4-bromophenyl)-10H-benzo[h]quinolin-10-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58946400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).