bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

C51H36F2IrN4O2-2 — CID 139253782

IUPACbis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Fc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir]
InChIInChI=1S/2C23H14FN2.C5H8O2.Ir/c2*24-17-9-11-18(12-10-17)26-22-7-2-1-5-19(22)20-15-16(8-13-23(20)26)21-6-3-4-14-25-21;1-4(6)3-5(2)7;/h2*1-7,9-15H;3,6H,1-2H3;/q2*-1;;/b;;4-3+;
InChIKeyHNNIVSTVBQPFGU-NKZKMTPJSA-N
MW967.09 g/mol
LogP12.60
Rot. Bonds5

About bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 139253782) has the molecular formula C51H36F2IrN4O2-2 and a molecular weight of 967.09 g/mol. Its IUPAC name is bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID139253782
Molecular FormulaC51H36F2IrN4O2-2
Molecular Weight967.09 g/mol
Exact Mass967.24
IUPAC Namebis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Fc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir]
InChIInChI=1S/2C23H14FN2.C5H8O2.Ir/c2*24-17-9-11-18(12-10-17)26-22-7-2-1-5-19(22)20-15-16(8-13-23(20)26)21-6-3-4-14-25-21;1-4(6)3-5(2)7;/h2*1-7,9-15H;3,6H,1-2H3;/q2*-1;;/b;;4-3+;
InChIKeyHNNIVSTVBQPFGU-NKZKMTPJSA-N
XLogP12.60
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.09
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 139253782) is bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.Fc1ccc(-n2c3c[c-]c(-c4ccccn4)cc3c3ccccc32)cc1.[Ir].
What is the InChIKey of bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is HNNIVSTVBQPFGU-NKZKMTPJSA-N. The full InChI is InChI=1S/2C23H14FN2.C5H8O2.Ir/c2*24-17-9-11-18(12-10-17)26-22-7-2-1-5-19(22)20-15-16(8-13-23(20)26)21-6-3-4-14-25-21;1-4(6)3-5(2)7;/h2*1-7,9-15H;3,6H,1-2H3;/q2*-1;;/b;;4-3+;.
What are the key properties of bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 967.09 g/mol, XLogP of 12.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-(4-fluorophenyl)-3-pyridin-2-yl-2H-carbazol-2-ide);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 139253782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).